property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001676084158863785998696
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| 2025-04-16T20:26:39
|
DS_3tspv1150ejj_0
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ORCA 4.0.1
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CHF
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CFH
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ABC
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[
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[
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
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PO_1001669364430717424479064
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DS_3tspv1150ejj_0
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ORCA 4.0.1
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[] | null | null | null | null | null | null | 1.127719
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CO_2634402060311220929428261
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[
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HI
|
HI
|
AB
|
[
"H",
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[
0.5,
0.5
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[
53,
1
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|
[
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0
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[
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
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PO_1001631864123790038083234
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| 2025-04-16T18:09:42
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DS_3tspv1150ejj_0
| 1
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ORCA 4.0.1
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CH2Br
|
BrCH2
|
A2BC
|
[
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"H"
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[
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0.5
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[
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| 3
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[
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[
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
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PO_1001619004060132576774694
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| 2025-04-16T16:07:22
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DS_3tspv1150ejj_0
| 1
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ORCA 4.0.1
| null | -73,831.107298
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[
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[] | null | null | null | null | null | null | 6.747465
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[
false,
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false
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CH3BrF
|
BrCFH3
|
A3BCD
|
[
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"H"
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[
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[
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35
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| 4
| 0
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[
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0
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[
"SN2_295858"
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001656149468432468009351
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| 2025-04-16T21:56:50
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DS_3tspv1150ejj_0
| 1
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ORCA 4.0.1
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[] | null | null | null | null | null | null | 4.638186
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CO_1133063522978497373932579
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[
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[
false,
false,
false
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CH3BrF
|
BrCFH3
|
A3BCD
|
[
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"H"
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[
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0.5
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[
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1,
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9,
35
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| 4
| 0
|
[
0,
0,
0
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[
"SN2_44351"
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001602409847066701706672
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| 2025-04-16T16:05:10
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,209.575211
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[
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0.11743051773184703
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[] | null | null | null | null | null | null | 4.15647
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CO_7520872728643751016616432
|
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[
false,
false,
false
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CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
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[
0.16666666666666666,
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0.5,
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[
6,
1,
1,
1,
35,
53
] | 6
| 4
| 0
|
[
0,
0,
0
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[
"SN2_301796"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001618365550535463126157
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| 2025-04-16T20:57:06
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -17,275.322768
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[
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0.09370334753495745
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[] | null | null | null | null | null | null | 3.131008
| 1.614867
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CO_9697664552794958302350210
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969766455279495830235021054685280602318291046402659458604148924854498660514741611599481670815976185303011924566308037707417074647320953736331567384198881
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[
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] |
[
false,
false,
false
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CH3I2
|
CH3I2
|
A3B2C
|
[
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
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[
6,
1,
1,
1,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
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[
"SN2_331939"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001688680427123901706322
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| 2025-04-16T18:25:21
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,209.320209
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0.8305044358409094,
1.6316026483954564
],
[
1.092356400099726,
-0.5167928027006723,
-0.22540605998776736
],
[
0.7383540347320845,
-0.29054650613664645,
-1.243828326245471
],
[
-0.0030786391567070763,
-0.003920418394978245,
0.005258934801343455
]
] |
[] | null | null | null | null | null | null | 3.846754
| 1.968007
| null |
CO_7762701420740612982910424
|
7762701420740612982910424863018873370397907767958016692481855835159071861184021818396932497879647740171584347635505719403513111287957973027866793029024517
|
10733714461903171421616891100723341420778398993441492876781489856940089959692090011104986632787253786948689452429553629987590156035457848176855249016326679
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.18121,
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1.700432
],
[
-0.387712,
-1.979438,
2.106467
],
[
-1.723051,
-3.661515,
2.178106
],
[
-2.04686,
-2.223219,
1.330445
],
[
-0.382175,
-4.024405,
0.201098
],
[
0.900005,
6.805964,
-0.756452
]
] |
[
false,
false,
false
] |
CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_114566"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001661023223816172032658
|
10016610232238161720326582598369872763151598703604162436469333082597229279039262514873339140873811213334505775500010513456321768031760720880853481713954134
| 2025-04-17T18:16:17
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,317.008605
|
[
[
-0.03215730387570298,
-4.268511336395848,
-3.5635929581273356
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[
0.5716611767275569,
1.1961965797202296,
-0.06965684630143598
],
[
1.5442977486685674,
0.13107073524826793,
1.0115095977787303
],
[
0.10367562900581435,
0.8276062881396898,
2.5816803595038733
],
[
-2.190788831646863,
2.229034508266079,
0.05275544129013681
],
[
0.0031763410841789894,
-0.1140993962257257,
-0.01323604006908972
]
] |
[] | null | null | null | null | null | null | 5.560613
| 2.448795
| null |
CO_1198638187787362678053604
|
11986381877873626780536040644835943726067691432468202532806061630034666814734645801190025835120957726456709199322684184558649170896723015247973755317784469
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.031389,
-1.746208,
0.282189
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[
0.659079,
-2.600582,
0.907093
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[
1.932066,
-1.279269,
0.520387
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[
1.196808,
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[
-0.082121,
-0.542613,
-0.046283
],
[
-0.95336,
2.871685,
-0.170039
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
17,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_417522"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001884292383670873307754
|
10018842923836708733077542656280732478706775797560545083883323297946317885886995172159780027815247366758021232889771399586574497817566925352262512292142155
| 2025-04-16T16:56:18
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,318.354805
|
[
[
2.196561987119111,
-2.46486587813577,
4.2000989041180015
],
[
0.9702423604972779,
-0.9217559792169928,
-2.133888771749233
],
[
-1.0371064743350298,
3.611867994711879,
-0.9616579606171929
],
[
-2.027721743592885,
-1.1184608124582083,
-0.06832450054312163
],
[
-0.7993364925360272,
1.0689254210092773,
-1.8456670572657476
],
[
0.6969114482018534,
-0.17555905081226816,
0.808132237111854
]
] |
[] | null | null | null | null | null | null | 5.342404
| 2.90268
| null |
CO_2925203002570479720919873
|
2925203002570479720919873209915515152281366023971252593111158983325975861971590270292589422849392397570365498661464559916999615294796474500140000142321551
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0.535767,
-0.729118
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[
0.140169,
1.154721,
-0.663711
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[
-0.451799,
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[
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1.297126,
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[
-1.398869,
0.225507,
-1.87215
],
[
1.098317,
-0.420418,
1.302855
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_400362"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001859885329549131481455
|
10018598853295491314814554604181322524711559522621909224688609111457219623723210739031798369731741466033236249811670216063756494523039612139979053695270054
| 2025-04-16T16:22:12
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,896.170692
|
[
[
-0.5686653270988656,
-1.3921336814997844,
-0.9251827457679024
],
[
3.9227077054051125,
-0.052665452672728465,
1.7775703564798366
],
[
-0.5559805315889857,
-0.5669807401809813,
-0.9560071896646202
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[
-2.4046434384834248,
-0.4658325057726641,
-0.6108257656856797
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[
-0.39627438984004193,
2.482730418463674,
0.7056742826547422
],
[
0.002357187555427633,
-0.003193824586989753,
0.009406638732861626
]
] |
[] | null | null | null | null | null | null | 4.30699
| 2.07688
| null |
CO_8092729440785415563406254
|
8092729440785415563406254020385218676768610653033836143057294713942636257962476380168435212063540116189848154612276738713955136370796792183982527293194518
|
5978577887180012711115404164377764478731518355061893992572889063663146427352065402687081281620826749628624689071382912197779159404337955318141470517225187
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.35958,
1.018481,
5.747956
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[
0.334625,
0.767364,
5.001362
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[
1.446324,
0.400024,
6.666026
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[
2.475418,
1.103974,
5.408007
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[
1.030655,
2.218264,
6.240478
],
[
-0.40924,
-0.534842,
-2.032593
]
] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
9,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_84361"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001877359624750348105529
|
10018773596247503481055298434532931443774472370126075389347163160985958305539299565510513081709016751865580409481030478861503592041230823624339472243489027
| 2025-04-16T16:05:52
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,893.733291
|
[
[
6.511965106494769,
3.095380639089724,
-0.6021374932300722
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[
-1.6143119783362823,
-0.9454204144920318,
0.34392929664528715
],
[
-1.001527546115126,
0.37544896688906815,
2.1655549948842223
],
[
-4.13956587518043,
-2.7203101386144417,
-2.591070028954595
],
[
0.24536039312222838,
0.1954696751897023,
0.6808734196970033
],
[
-0.002120646046811422,
-0.00039594991659670103,
0.003293583397145285
]
] |
[] | null | null | null | null | null | null | 7.235305
| 2.982747
| null |
CO_1041813716763594389186566
|
10418137167635943891865668902187730796345713306148850851781406235245436209150644406023369854572454770628850933944547237096622057402441488973372721043787863
|
4325052180108673892949239765789166710671755220465788831322487880678898374826243770403074496843115632746369407231460524808838418170607409895039476374355077
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.197496,
2.092489,
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[
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2.793765,
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[
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2.609016,
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[
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[
0.413917,
0.588563,
-1.289475
],
[
-1.228386,
-5.614526,
9.165649
]
] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_85124"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001897804105471216789375
|
1001897804105471216789375683415523236538861514050620674057923164809762689469533284783866065404685193896325079763947270406918512414990630572181713850699339
| 2025-04-16T15:14:06
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -17,275.252653
|
[
[
0.2957159665412525,
-1.391272361876019,
0.37222428906182414
],
[
-1.6444334825758733,
-0.18427971917014277,
-0.0005080500228539488
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[
0.21914645176084319,
1.6800612617595125,
-1.2742269954266796
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[
1.308919921430614,
-1.1261550963569569,
-0.2655908627569653
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[
-0.15541702713292688,
1.0483663643658323,
1.1644403679678326
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[
-0.02309930675771481,
-0.02564521329936451,
0.004146161269505455
]
] |
[] | null | null | null | null | null | null | 2.119973
| 1.433542
| null |
CO_8886887237989231204204841
|
8886887237989231204204841164068213754630020511046115674504455485933058120772409161928329149698939372637267479469938053375106020190065934925680425402905996
|
5128405193362826235800150741421347353917645191728019124754711142124906354898713174920600242451535070214496956902638348960661327827659134943590521321086445
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-1.558279,
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[
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[
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[
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[
-1.296399,
-1.907866,
-0.216751
],
[
1.561058,
2.508919,
0.491273
]
] |
[
false,
false,
false
] |
CH3I2
|
CH3I2
|
A3B2C
|
[
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
6,
1,
1,
1,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_258914"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001884548464116730158303
|
10018845484641167301583032594117001199102674624181624629615192274484120706085549793508207902459069219376268871769056146482316805041120082998118426515710585
| 2025-04-16T16:31:33
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,318.977518
|
[
[
-1.6602761072257795,
2.377174284464361,
0.8369136822830668
],
[
0.8819876951912277,
-1.3222392652483905,
-1.8848743265395556
],
[
0.2626315227959081,
-0.4934086176912762,
0.6024023168755881
],
[
0.5406017339842357,
-0.4274865561226218,
-0.1260586263689588
],
[
-0.022236444471936543,
-0.13405527202219944,
0.5682189835565202
],
[
-0.0027731920781896213,
0.0002956768857702637,
0.0031022933075686974
]
] |
[] | null | null | null | null | null | null | 3.01793
| 1.265718
| null |
CO_1190308657534668206655182
|
11903086575346682066551828834509122601149942103054241133239219369285904213708569117629830830850264598859099065072311511293947633773090384362975966298551823
|
4752485429201005982123317821535840165604358620214498553750804404591665972893007794761670027856931595483646284254451733496804336351909685770954617429061552
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.18485,
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0.363945
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[
4.077169,
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1.323621
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[
5.0753,
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0.262106
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[
3.231448,
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0.340594
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[
4.18475,
-3.514177,
-0.773164
],
[
-4.420928,
4.187959,
0.167558
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_78983"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001857067230223506384727
|
10018570672302235063847272381720279625241889865449057515866184972019351260734546026759129723293798822454499148184876179314343369691297342640147019036980967
| 2025-04-17T18:26:41
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,697.561808
|
[
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0.3610888404333805,
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1.2934531920911394
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[
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0.03613531498582256,
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] |
[] | null | null | null | null | null | null | 3.2276
| 1.566701
| null |
CO_4021317885299687430595423
|
4021317885299687430595423672823331295815305778907396003537413290693414469746039308537766987165696329020824432491005275171815937775730014271740528801725770
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[
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0
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0
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[
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[
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[
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1.028163,
-0.057464
],
[
2.186095,
-2.87306,
0.944762
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_205232"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001877164010884987681061
|
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| 2025-04-16T16:03:20
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -70,044.725859
|
[
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0.8571652349653109,
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1.830710949052481
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[
-0.857218199694414,
3.1420739328905642,
-1.8306677545161252
]
] |
[] | null | null | null | null | null | null | 3.736205
| 3.736176
| null |
CO_6918164878385229043009969
|
691816487838522904300996920163797494691469402186897366917276503656012358407268061197406710041513311476674492781747137845235255954339449576657356276008960
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
-0.010703,
0.039232,
-0.022857
],
[
0.374605,
-1.373108,
0.800006
]
] |
[
false,
false,
false
] |
HBr
|
BrH
|
AB
|
[
"Br",
"H"
] |
[
0.5,
0.5
] |
[
35,
1
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_132983"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001875166790040047352756
|
10018751667900400473527569645602896071178347304572024966362831515584021407565667742841603427753027574057411668534527211602002997113363531608783031217063636
| 2025-04-16T21:14:40
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -26,120.070812
|
[
[
2.7025217029458317,
-1.6335906255091746,
-2.235369706931626
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[
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-0.7060650903646298,
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[
0.32487690656759316,
2.6006175641512845,
1.080157543123851
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[
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0.30755898281286104,
1.406385821614582
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[
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0.9979526840109959
],
[
0.005650256731902013,
0.007851121203374585,
-0.007176463683147479
]
] |
[] | null | null | null | null | null | null | 3.868995
| 1.994633
| null |
CO_1489057788451174227435406
|
1489057788451174227435406187476708182250452844414557125242487674961552257050335265017023149204524771083905709790059706463572037723548537177730257503820607
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.368367,
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3.024603
],
[
0.166055,
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3.657718
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[
0.490478,
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3.797051
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[
1.384823,
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2.477944
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[
-0.675326,
-1.677928,
1.69734
],
[
0.425234,
2.908253,
-3.349124
]
] |
[
false,
false,
false
] |
CH3Cl2
|
CCl2H3
|
A3B2C
|
[
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_83189"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001880235880410147513748
|
10018802358804101475137482478557979572270119720755617218643102324988175879932442529786123186337123032603759400657053195866911298001342015443594156573214605
| 2025-04-16T21:29:37
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -3,780.998781
|
[
[
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0.5185576080432176,
1.4990787255312117
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[
1.4331551213005447,
0.6714097024696714,
2.068383743144683
],
[
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-1.8761911962906568,
-0.5873942723745604
],
[
1.8756157833599143,
0.6866712577614551,
-2.981682849207975
]
] |
[] | null | null | null | null | null | null | 3.588856
| 2.82208
| null |
CO_1063442810465833262868715
|
10634428104658332628687156397794297271937186009363525033505660089625943703264673753264422120367651909119158035998481544428827148227419408843971019450264591
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.328774,
-0.133247,
0.54892
],
[
0.090436,
0.109075,
1.444633
],
[
-1.182331,
-0.65354,
0.475654
],
[
0.340504,
0.149327,
-0.579312
]
] |
[
false,
false,
false
] |
CH2F
|
CFH2
|
A2BC
|
[
"C",
"F",
"H"
] |
[
0.25,
0.25,
0.5
] |
[
6,
1,
1,
9
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_223836"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001805434757206171223468
|
10018054347572061712234689722670494460626973981828908466310706043766126242568095386884331116129229392827241611974673294666347479364188481548784592963246231
| 2025-04-16T21:44:51
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -26,119.606948
|
[
[
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[
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0.6344171816254505,
0.3269646424914667
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[
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1.3737729182244576,
1.5795141513154831
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[
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1.812929712473264,
0.7835370624224771
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[
1.654715839111286,
-0.8546208710856739,
-1.1762360759377177
],
[
0.5970960737725214,
-0.09665445996528013,
0.10568880293240666
]
] |
[] | null | null | null | null | null | null | 3.338724
| 1.88077
| null |
CO_3872500490749129946813352
|
3872500490749129946813352956416654131784451367431922616871069812882210060090940085310861270348988705971472908887104677905492468977494434091998244926845087
|
7409690785447331086115927930750869003507016002797182827187337435657418761571656671497785562030780505401544824516607040212999972690676364028102154352112655
|
[
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-2.274872,
0.566799,
0.256599
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[
-2.939568,
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0.189206
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[
-2.60032,
1.233143,
-0.533867
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[
-1.871688,
0.582116,
1.24873
],
[
-0.801498,
0.03356,
-0.502128
],
[
2.040369,
-0.321615,
0.358383
]
] |
[
false,
false,
false
] |
CH3Cl2
|
CCl2H3
|
A3B2C
|
[
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_399482"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001847102356289932312394
|
10018471023562899323123944242524530848236020977431605240493140681861244548662131933251833107635028783722429610168994007099452753545601004018853785538124534
| 2025-04-16T18:11:21
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,317.710937
|
[
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0.8241836353541476
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0.22145581679387663,
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1.5545754772179419,
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1.5518711907096534,
2.4059439025601432,
1.2430328268675812
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0.1948634090187055,
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2.4078403483944397
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[
0.13736376781880097,
0.18286715498716727,
-0.11193298453920374
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] |
[] | null | null | null | null | null | null | 3.967973
| 2.519074
| null |
CO_4784196463998247636870920
|
4784196463998247636870920915848060575076312893160232571333177068236050058649321958175045591936530554804487005725382059017833943495223377081884188253998844
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
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0.662007,
1.436422
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[
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1.108467,
2.658777
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[
0.023072,
0.959304,
1.170679
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[
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0.748547
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[
-0.826248,
-0.720119,
1.105392
],
[
0.947429,
-0.013667,
-1.361474
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_146394"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001838325981682809332367
|
10018383259816828093323679800159559286828208858628875205384983781227535310739246474257287279082943516805997345674464822198604520178003024653630127039777137
| 2025-04-16T21:14:40
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -73,830.285545
|
[
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5.716070807129777,
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1.1885454903578372,
1.0536031876783267,
0.49549995315984613
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[
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4.733713921846653,
8.718163074765965
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[
1.3200810810926031,
0.5940349181186251,
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[
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0.18103447251606253
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[
-0.0006119225983767197,
-0.0006026666263004331,
-0.0029747665811843053
]
] |
[] | null | null | null | null | null | null | 11.658586
| 4.942207
| null |
CO_1032958473285749979194971
|
10329584732857499791949712768394275584634661117810711779323013052657485472243581921089007795819840835125487862685533188958458421562200967901384245509181949
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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[
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[
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[
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[
-2.723042,
-5.081689,
-8.248004
],
[
1.254415,
2.298965,
4.116507
]
] |
[
false,
false,
false
] |
CH3BrF
|
BrCFH3
|
A3BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_110593"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001877340482761389913940
|
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| 2025-04-16T17:17:08
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,210.238668
|
[
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0.572017531652494,
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0.6365686809125162,
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0.08000090931735707
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[
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1.018372901073297,
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[
0.19369252855105526,
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0.5566027386007807
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[
0.13086967496594415,
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0.5339086377317388
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[
-0.13804716709043344,
-0.09859204345324944,
0.018475948705609695
]
] |
[] | null | null | null | null | null | null | 1.871177
| 0.791288
| null |
CO_6137100557498380637597303
|
6137100557498380637597303195810856935714536063282155892378883231331859369981778561020895445102672771978315724700139039772259147156298262113092746787609131
|
11435743031250607480784576546678006242106455898289173209001649511733533379870494117323706013775423334483167817201654354360001802392755590239916438580895647
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.617168,
-1.247434,
-0.202108
],
[
-0.818893,
-1.346342,
-0.917155
],
[
-2.298563,
-0.62007,
-0.674872
],
[
-2.103384,
-2.185407,
0.017127
],
[
-0.931793,
-0.104261,
1.411461
],
[
1.837397,
0.49035,
-2.057711
]
] |
[
false,
false,
false
] |
CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_325693"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001880652319982650126660
|
10018806523199826501266606979815737913902513372480849365415415422832213991032689051005367765818269678943092168826035202679090682526397567392978703913495835
| 2025-04-16T18:31:03
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -26,120.138085
|
[
[
-2.8061957892896334,
-1.6163626903718509,
1.6797763835078314
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[
-0.13708454599449962,
-0.23285917439186166,
-0.9713397074089888
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[
1.889544478672713,
1.1124110062650134,
0.7498417245200979
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[
0.34256044121933854,
1.1921085253865364,
-0.519555196144773
],
[
0.6510007982621304,
-0.7728232747441754,
-1.4501064057169213
],
[
0.060167932261229594,
0.31759297076422655,
0.5113965709801973
]
] |
[] | null | null | null | null | null | null | 3.648152
| 1.781822
| null |
CO_7450960764798271853891088
|
7450960764798271853891088786340444063372521377662450050870180519177569973950698145942730522940031981714552192615133464335320835996903517877004794526822214
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.348306,
0.227035,
0.107083
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[
1.131926,
0.967901,
0.125
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[
-0.629751,
0.168593,
-0.438492
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[
0.531381,
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0.551399
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[
0.369047,
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-1.895483
],
[
-0.552776,
0.969759,
1.843695
]
] |
[
false,
false,
false
] |
CH3Cl2
|
CCl2H3
|
A3B2C
|
[
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_127411"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001833282513643440423750
|
10018332825136434404237506496218440509359966925569654108342517235670815745200779436656040709728885801939863466738622643500873873113440600097842745513512289
| 2025-04-16T16:09:45
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -73,829.944489
|
[
[
1.928932239402008,
7.369108744191901,
-8.094812950419728
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[
0.36054788028758866,
-4.2184941201782795,
0.30690900788483744
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[
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-0.8256764179617841,
2.808274269241431
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[
-0.13855110334792015,
-0.28257814262030556,
2.881079174490146
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[
-0.47800308061163915,
-2.122555862383162,
2.220130263128691
],
[
-0.11534946667669528,
0.08012586494038694,
-0.12085368473806032
]
] |
[] | null | null | null | null | null | null | 11.115329
| 4.14468
| null |
CO_5986157381756055650228409
|
5986157381756055650228409838609293627355566190160933501216866954231784838422131370252200310516844203681998788554665823765582581968153931142664993369108403
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.045561,
-0.562466,
0.802485
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[
1.871915,
0.724838,
0.977868
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[
1.56005,
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-0.253484
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[
3.023719,
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0.111723
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[
1.924965,
-1.384839,
1.768762
],
[
-1.030107,
0.466816,
-0.616282
]
] |
[
false,
false,
false
] |
CH3BrF
|
BrCFH3
|
A3BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_378066"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001800799801725861963880
|
10018007998017258619638802065030969675505656598469632851864883837037253068247347503485089966853701821938372040486630563825110917049375426880269112277489084
| 2025-04-16T16:10:07
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,318.832147
|
[
[
5.260564366649553,
2.2100736494678057,
3.1475169586920915
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[
-0.4859817285413981,
-2.6598269890819473,
-1.221286948915688
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[
-0.4954932682911243,
-0.6671000190268181,
0.8785465304615327
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[
-0.37587885536994453,
0.7479704754986752,
-0.8064569061660462
],
[
-3.963398501314481,
0.36522111774477156,
-1.8680104596372322
],
[
0.05877645112576119,
0.004255690272408178,
-0.13135407083793646
]
] |
[] | null | null | null | null | null | null | 6.516504
| 2.732628
| null |
CO_6805235617217110190963627
|
6805235617217110190963627530348791539892698028802504956110934502976427270447180943280034863028313605723823890861856049784558805861383467448930136666851816
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.697078,
0.534758,
-1.779792
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[
1.021849,
1.488231,
-1.073824
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[
1.521792,
0.504579,
-2.548399
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[
0.618739,
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-1.117825
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[
-0.354352,
0.956717,
-2.399703
],
[
-0.244452,
-0.791013,
2.177419
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_442008"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001848788219095890918151
|
10018487882190958909181512654692168523596158892544378455124920337997842813438796576241877332028086745271549375705916563803671421761078826220498550396410611
| 2025-04-16T17:38:30
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,632.787059
|
[
[
-1.795854500875199,
1.9860230751685433,
-2.304875372355816
],
[
0.8951219195674782,
-2.89088484846363,
0.0008356085902203104
],
[
0.17080045272371508,
1.0446223236609744,
1.1565434811247475
],
[
0.5925909864747243,
0.2190091548417116,
0.8714857664293388
],
[
0.2355063824056796,
-0.3262663308203779,
0.30431219349676814
],
[
-0.09740830746882659,
-0.032528056979425346,
-0.027024353138731198
]
] |
[] | null | null | null | null | null | null | 3.532964
| 1.63569
| null |
CO_8951896137944786483073700
|
8951896137944786483073700725788434674778817473814261229298524660716528749981557466864056171752974473272096766665574102783995055147362790104136697117400478
|
6187679201447755932066482934560972746144346553407743342974764471982657925833003808446904171537416515626577390051692933352302543810035837173403587023944581
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.480986,
-1.014771,
0.536518
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[
-3.03557,
0.054966,
0.586209
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[
-3.130461,
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0.257188
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[
-1.884283,
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[
-1.54853,
-1.219047,
1.986862
],
[
1.407464,
0.845337,
-1.070026
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
17,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_415763"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001805082504077241307575
|
10018050825040772413075750729768802440539491958474372574705198066076488453237871233615884600545803505395277789864568208850137235568934936816178547819250844
| 2025-04-16T21:44:51
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,697.874709
|
[
[
1.1195314198950321,
-4.125044283434078,
2.919291426765753
],
[
-0.4867823701259969,
0.6398787193711304,
-1.3500812292538604
],
[
0.8637765701311338,
0.28465353724807735,
-1.195460729940165
],
[
0.6518826867127322,
1.67288736917972,
-1.5332841703391284
],
[
-2.108501183005992,
1.5170898187503232,
1.1542459431671446
],
[
-0.03876298261414612,
0.010004677373123915,
0.005057874519019677
]
] |
[] | null | null | null | null | null | null | 5.176061
| 2.24889
| null |
CO_1038446384486375370158400
|
10384463844863753701584006689147372462346690448994455283346444744324887544016834511722317050106343499198707870575470569870375591716254296549593801049529767
|
11660433397779939572526971408292286780661650318086870102499981400443395378573366481492398415358831194082414138511532095381758689873219790589895924912788160
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.03386,
-0.331132,
-2.827909
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[
-3.848877,
-0.130554,
-3.45422
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[
-2.881413,
0.361769,
-1.984433
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[
-3.360415,
-1.278278,
-2.19806
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[
-1.477841,
-1.052655,
-3.759878
],
[
1.007871,
0.394887,
1.670228
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
17,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_358133"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001828055184981195125305
|
10018280551849811951253059530351469036407390845419628320092317507177622071355156591734931616910912111943536499881359537185720118862886836781219597440338865
| 2025-04-16T17:47:40
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -12,533.499582
|
[
[
0.007329187222406206,
-0.028983019674207605,
-0.31539981960281754
],
[
-0.007356440917964161,
0.02907763627765409,
0.3164313462686526
]
] |
[] | null | null | null | null | null | null | 0.31785
| 0.317332
| null |
CO_1574549491869103167107597
|
1574549491869103167107597043172412073082786358879987553691757823804316112936776515494533620061861911316418426322570344205477868587253457589890300164669088
|
1574549491869103167107597043172412073082786358879987553691757823804316112936776515494533620061861911316418426322570344205477868587253457589890300164669088
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.001653,
0.006533,
0.071097
],
[
0.028099,
-0.111065,
-1.208644
]
] |
[
false,
false,
false
] |
HCl
|
ClH
|
AB
|
[
"Cl",
"H"
] |
[
0.5,
0.5
] |
[
17,
1
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_258825"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001832609206254074562337
|
10018326092062540745623372561744054404472130197477119288544176842447486702639429236015004316536296155377999722136827872028573734485915439466916390534257759
| 2025-04-16T19:57:19
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -6,515.588856
|
[
[
-6.821178851426601,
0.8232909482694568,
1.0906903251259943
],
[
1.5643163593868916,
1.2513333769373267,
0.22728605076059538
],
[
2.202572198320646,
-1.0274021018337143,
-1.4341552805054543
],
[
1.3262753832943224,
-1.9254350246191845,
0.3177894030605122
],
[
1.7059281041680372,
1.0402365355588274,
-0.27915034762805413
],
[
0.02272238300594159,
-0.16019156606227802,
0.07824330306420445
]
] |
[] | null | null | null | null | null | null | 6.956716
| 2.725251
| null |
CO_3681780009314968414128720
|
3681780009314968414128720057249312741128235014188114560570758490410992407441269487095260160775335741154376277221821239332643172488035454585261574181738296
|
12005659924986031617034793215673420807572214102441636158672276927465683438779201828053156047286834454335333387695633950221131951645327091260639000342205827
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[
[
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0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
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0.75451
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[
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[
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1.563282
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[
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0.403333
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[
1.266178,
-0.383451,
1.287419
],
[
-1.493792,
1.649843,
-1.999352
]
] |
[
false,
false,
false
] |
CH3F2
|
CF2H3
|
A3B2C
|
[
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
9,
9
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_130600"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001876144348119536592546
|
10018761443481195365925462797851803891079789374289396528476555858333150810681317332233040223689391195917841373105993635783993614651044683909279517797517269
| 2025-04-16T22:04:30
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,632.445723
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[
[
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3.247265998654876,
1.4700211438597228
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0.014778702081804138,
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0.9360718826949825,
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[
0.10040724242154342,
0.0033434628022230516,
0.04742143027084125
]
] |
[] | null | null | null | null | null | null | 3.568378
| 1.885072
| null |
CO_1272864856166276673555214
|
12728648561662766735552144378966012986923143019177035293478820939336682743458457968421606408515808735309292144840657349506251504466615705489541434274232140
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[
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[
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0
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[
[
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[
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[
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0.295516,
0.262237
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[
-4.382358,
-0.380447,
-1.052847
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_446807"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001805044631126644941860
|
10018050446311266449418607214092800149977861941857945684104623311452923753711536622118575852203701398776323232631946091827283532054595776381616300870095786
| 2025-04-16T17:49:49
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -82,549.01065
|
[
[
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0.024341149677949918,
0.02130827616095337
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[
0.020869131708000664,
-0.024342692339962634,
-0.021310333043636987
]
] |
[] | null | null | null | null | null | null | 0.0385
| 0.038498
| null |
CO_3637952303473090355760701
|
3637952303473090355760701331064438296964488961395581009007550664887528694562268199358158943621358309380806244800713880602437426794867645483011163641587621
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
[
-7.052699,
8.226741,
7.201714
],
[
3.425596,
-3.995845,
-3.497975
]
] |
[
false,
false,
false
] |
BrCl
|
BrCl
|
AB
|
[
"Br",
"Cl"
] |
[
0.5,
0.5
] |
[
17,
35
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_36273"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001802914726320730306387
|
10018029147263207303063870525250589869044242928704755641537138562508482643212583213971034567214276502979555394576877874348510180697643561217767485446353120
| 2025-04-16T17:41:26
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -6,515.030399
|
[
[
1.5094567271114123,
-5.306485815223365,
-0.8973289546870017
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[
-3.868692423471259,
1.108864426297783,
-1.6342375151131727
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[
-0.23099049647379358,
1.3073638896804562,
-1.1009803949714705
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[
3.5923466353823192,
0.359319921325468,
0.2005440047701909
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[
-1.0134338115292563,
2.4876808208624746,
3.5966882005067693
],
[
0.011440381486290134,
0.04215683904211784,
-0.16434544064184706
]
] |
[] | null | null | null | null | null | null | 5.589495
| 3.322137
| null |
CO_1319598449884269205440572
|
13195984498842692054405722523914712635888207303270137417473121988568301623135648389780566433686023314768002399362020900739108912959636907259494987525121666
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.274142,
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[
-0.177856,
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-1.498415
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[
0.25057,
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[
1.169153,
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[
0.101918,
-0.766575,
0.504218
],
[
-0.422665,
2.099118,
0.270593
]
] |
[
false,
false,
false
] |
CH3F2
|
CF2H3
|
A3B2C
|
[
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
9,
9
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_334301"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001842629961015546851461
|
10018426299610155468514610866711254194085511186130943855864669125750574785525839958987967203623571396740846971761260616128645489901518883149239006453898501
| 2025-04-16T18:49:01
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -78,125.331878
|
[
[
-0.15208950517150188,
0.3149843293007265,
0.11229036790548258
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[
0.15185913431093653,
-0.315008497672259,
-0.11244771943077944
]
] |
[] | null | null | null | null | null | null | 0.367363
| 0.36735
| null |
CO_1375576740615446242260009
|
1375576740615446242260009675476113585017257997675641971579934230032787443079268743038716359130017161574927604883585157079435506141739574343889519437470441
|
1375576740615446242260009675476113585017257997675641971579934230032787443079268743038716359130017161574927604883585157079435506141739574343889519437470441
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
-1.502371,
3.110392,
1.108557
],
[
0.992132,
-2.054033,
-0.732066
]
] |
[
false,
false,
false
] |
BrI
|
BrI
|
AB
|
[
"Br",
"I"
] |
[
0.5,
0.5
] |
[
35,
53
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_68173"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001833254836468323960145
|
10018332548364683239601455654735518216004016342291823503689601221618872178881300760358317485564362443586229301270227154173348027170506558604812706666562623
| 2025-04-16T20:32:44
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -141,144.765318
|
[
[
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1.1877227372843895,
1.1783155843308568
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[
-0.3630495638515405,
-0.8597887888282671,
0.29621527481270105
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[
0.021819925728503654,
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-0.010611457764791585
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[
2.1102629030245117,
0.8705704536351283,
-0.21610535071311215
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[
-0.8050793089886922,
-0.770519051917851,
-1.1589150668589605
],
[
-0.030845526944224815,
-0.17395416809837427,
-0.0882958029597225
]
] |
[] | null | null | null | null | null | null | 2.29299
| 1.208013
| null |
CO_1302374239830913757488703
|
13023742398309137574887038860455309165679727202291008275017130948035346566194006729880301002822868104242138645565450575664810222387633426910761556539785536
|
12799382445502436745241227750694499599930117589849560339743198923861213551653557175094977183129942999891606570501360142833448658555102488381663707183981953
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-0.999655,
0.755495,
-1.63017
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[
-0.110894,
0.530221,
-2.211018
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[
-1.496785,
1.612654,
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[
-1.803971,
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[
-0.20218,
1.705242,
0.030862
],
[
0.471026,
-1.895566,
0.41032
]
] |
[
false,
false,
false
] |
CH3Br2
|
Br2CH3
|
A3B2C
|
[
"Br",
"C",
"H"
] |
[
0.3333333333333333,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_439557"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001834605699496666483281
|
10018346056994966664832812927385133565614811012742173817147285560274658878206068222589091019733807483187619697194761215126454026466804169943630760663750192
| 2025-04-16T15:23:10
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,896.470721
|
[
[
-0.33640059180256987,
2.3499401292919004,
3.019430245997084
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[
-0.6930229114884713,
-1.2913891103181274,
0.23163687185712092
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[
0.26379057618812757,
1.307531525619171,
-1.8866818121977857
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[
0.8432632791273995,
-2.897102804816211,
-1.9822944610838127
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[
-0.06609689659676202,
0.552808304270174,
0.5905109638609144
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[
-0.01174068635809854,
-0.02233106107538303,
0.027557085753788575
]
] |
[] | null | null | null | null | null | null | 3.840878
| 2.015738
| null |
CO_2737610507097539732740857
|
2737610507097539732740857816544784060333642189629148471869866262695138597714956423366094658991412752195431419000055377048616801347314856464629273018491128
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.971563,
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-4.250427
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[
-2.426916,
0.056615,
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[
-2.543552,
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[
-1.407767,
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[
-0.92743,
0.296387,
-3.856838
],
[
0.501028,
0.054934,
1.3772
]
] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
9,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_232803"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001863269447317125239063
|
10018632694473171252390638982830379988798084437866796310105527392625028685918950293257417968936621027672889635059504204795402153868873118552204182854502882
| 2025-04-16T18:08:36
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,208.728553
|
[
[
-0.7599872983570496,
-8.329649817511887,
-4.414165369870976
],
[
-3.3850791953400488,
1.0847757589692473,
0.38616738255340793
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[
3.053856291472819,
1.7056648231845342,
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[
0.5152758517215031,
5.945491387895299,
3.3059725157693944
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[
0.5160497538312149,
-0.273506261544203,
2.1223892548857894
],
[
0.06034225306866632,
-0.13362692620333574,
-0.2086969735073866
]
] |
[] | null | null | null | null | null | null | 9.457563
| 4.334591
| null |
CO_2519196586462509760864603
|
2519196586462509760864603476530553205110986791549655055172758207865710104479652660114248177844963868265753563660691933087632485294822968215270475081686591
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.239143,
2.794613,
0.396692
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[
1.303666,
2.386329,
-0.056953
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[
-0.830833,
2.584326,
-0.051248
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[
0.352855,
3.675388,
0.741195
],
[
-0.348913,
1.296282,
1.495812
],
[
0.187762,
-1.335539,
-1.044652
]
] |
[
false,
false,
false
] |
CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
35,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_146429"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001870633573462101974659
|
10018706335734621019746596902105868160262260142252236786129673963526080695347289397009295115671753083269207080411103015481100405321010497687842904084891326
| 2025-04-16T18:01:36
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -13,583.079118
|
[
[
-1.0829173654645972,
1.813878963831754,
5.68248962621634
],
[
-1.0192964413982417,
-0.9143414313632162,
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[
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0.14568642937739523,
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[
0.6955317941418158,
-1.0448413816667799,
-0.21144136922800555
]
] |
[] | null | null | null | null | null | null | 6.062471
| 3.422919
| null |
CO_6069559110359521438299349
|
6069559110359521438299349021555591623245076717953921850065196547663318660332156866858346844080201396363455541648929464279159045976849912699126090408033257
|
503394106041254751825164200509301429109877493246405335074578662329757729110416022756421980698280743038722961546683605299308095584872601850085783125949706
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.635298,
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[
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0.176941
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[
1.209543,
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-0.852973
],
[
-0.275736,
0.687707,
0.059305
]
] |
[
false,
false,
false
] |
CH2Cl
|
CClH2
|
A2BC
|
[
"C",
"Cl",
"H"
] |
[
0.25,
0.25,
0.5
] |
[
6,
1,
1,
17
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_149720"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001895867653517497205175
|
10018958676535174972051755104543381404387892824359448613359471349766920880260296179644732866797434378247802924414567172478160968242533194689526175389081695
| 2025-04-16T19:03:57
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,894.592129
|
[
[
-0.8977567862851945,
-3.8488902996553858,
0.02251515207556695
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[
0.20876742173930057,
1.3960273604198756,
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[
-0.14800967836854317,
1.5379574077963112,
1.5766067476421874
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[
-0.5959287928495675,
0.7932018399321329,
-1.461256766744821
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[
1.4809169656555246,
0.24021972907519307,
0.24651019054237153
],
[
-0.04796907528535487,
-0.11887599203776043,
-0.19262449221758599
]
] |
[] | null | null | null | null | null | null | 3.952269
| 1.850378
| null |
CO_6888272737154484505207646
|
6888272737154484505207646487720148885688291021468142157344355805829213594931991085979351732619406469526974566795627564935862983551643178644784794744067146
|
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|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.488994,
-0.151243,
-0.349033
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[
1.840263,
0.791166,
-0.632
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[
1.720888,
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[
1.786471,
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0.697794
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[
-0.796537,
-0.217446,
-0.526915
],
[
3.103874,
1.454301,
3.455917
]
] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_336385"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001866490919365467194198
|
10018664909193654671941984102226881992069946928739596155297987606375229926114717869679014162499253246582946904744411988444823231210204941071381292491131946
| 2025-04-17T18:37:27
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,631.607568
|
[
[
3.461171513337858,
-3.8146205772636055,
3.7121821631919887
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[
-3.2156501691456363,
1.6928442734175353,
0.5366098389160017
],
[
1.4493787834675913,
1.0275404271941877,
0.28266196058966303
],
[
-0.7617942697946091,
-1.4296599634004046,
-2.368001616136761
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[
-0.9396030360420858,
2.5301014551087664,
-2.1699896339501055
],
[
0.00650900525231304,
-0.006424673062284652,
0.006461182729918893
]
] |
[] | null | null | null | null | null | null | 6.349121
| 3.027493
| null |
CO_7004497399445528360822861
|
7004497399445528360822861003751331456848430155328342392556122821059853819119177206169194486810857127099017070133561454296650621552880828976992714793798811
|
3263436511889432493187872447809308699024759601934326856898335346386467266824523341747173801688072395606040982655513932824053994892400151045969742312422441
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.091542,
-1.08153,
1.15645
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[
3.184192,
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0.789773
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[
1.30226,
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1.201389
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[
2.354461,
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2.247816
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[
1.371314,
0.269791,
0.233868
],
[
-3.963892,
0.07079,
-1.139003
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_389318"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001806722248233254778497
|
10018067222482332547784974585424846003269508238614987846255532147316935701449776713211084445435381047268033654781283590089388270461948653759920181559355575
| 2025-04-16T21:27:46
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,631.880999
|
[
[
4.245283474470407,
-5.330048434805565,
1.271433234521654
],
[
-1.312707670892499,
2.1718084324630955,
-0.19659787534166742
],
[
-0.9891440839183967,
0.9150556838751029,
0.7524740201344595
],
[
-0.20664780413383096,
-0.47573485323227804,
1.0226800134127954
],
[
-1.677504556583774,
2.7882715993639047,
-2.7886783479145905
],
[
-0.05870240334915089,
-0.06998646175148596,
-0.06103799363640052
]
] |
[] | null | null | null | null | null | null | 6.931695
| 2.760397
| null |
CO_1321933934158864631611353
|
13219339341588646316113538015395295095313899692883246717724028334589171862215830490948727436579219531895848255440902074005588775799552564042912237142537025
|
13257645120104700463383143915593016455957917319417315517675266761131976886869875827701716342073445797971001955103110237356316192737672971925724823350837597
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.378177,
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-0.490722
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[
0.590599,
-1.984955,
-0.861697
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[
-0.922567,
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-0.460204
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[
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0.423862
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[
-1.095479,
-0.083935,
-1.400033
],
[
2.410392,
0.982986,
3.108443
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_311457"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001750390687798746922942
|
10017503906877987469229421258084119013221865113189434123663121126317282332839530136298924980620319450878786446847032721912238923719775148332640882555012652
| 2025-04-16T18:44:19
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,697.940225
|
[
[
2.8599771008182255,
1.3284453945255406,
1.6973287918884963
],
[
1.1851470059438272,
-0.819734598109479,
0.19609702440820614
],
[
-0.3037856315297616,
0.3888176758912513,
-3.2401476419075412
],
[
-2.3812371419851797,
-1.9812408229291287,
-0.47126421871943164
],
[
-1.3578223072336613,
1.0791095613965471,
1.8086097446169926
],
[
-0.0016712171804406208,
0.0042916857193715146,
0.00876849088026876
]
] |
[] | null | null | null | null | null | null | 3.581223
| 2.327015
| null |
CO_7094290641430596111310124
|
7094290641430596111310124863259393432820946698841961012216318327635353863908161265926478791154383316728818931346944488495274016545812576722201452864640360
|
232495336617355936457953964093971296062794462071747304006943368455192105553064426675062679876694206462704547340789069805808019682452648940177956120462869
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.492079,
0.914778,
4.019163
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[
4.266578,
1.983174,
3.769047
],
[
4.828034,
0.765635,
5.175493
],
[
3.569056,
0.503133,
3.918696
],
[
5.658388,
0.120221,
2.731222
],
[
-2.562429,
-0.203478,
-1.573754
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
17,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_52807"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001753882228651274763185
|
10017538822286512747631856505373766544261518351218172307949041014785568902176656828233902611990089249098093003537113283506342082336902288216234678634428406
| 2025-04-16T17:11:08
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -3,781.641339
|
[
[
-4.454000502583959,
-0.28039476165164373,
-1.04100529546183
],
[
2.2361286966418814,
-1.3119851908498776,
0.15338945502754922
],
[
1.212131249870228,
0.675462789797743,
0.2596377300499003
],
[
1.0055446379962345,
0.9175044027099518,
0.6273857281714981
]
] |
[] | null | null | null | null | null | null | 4.582623
| 2.522579
| null |
CO_1195036536283721313566051
|
11950365362837213135660515144096155603695481174014757738929526728191343660805875875731047421954096414169889602864790907060331555072192226814724062962559119
|
98857749870754281363679240138051791103340525081335467421624661846960482282205515838931061749100116822778369093472566680924582711659247514904085221700396
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.368192,
-0.116268,
-0.577639
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[
-1.397504,
0.613602,
-0.435796
],
[
0.037926,
0.388142,
-1.459992
],
[
0.396526,
-0.033793,
0.595736
]
] |
[
false,
false,
false
] |
CH2F
|
CFH2
|
A2BC
|
[
"C",
"F",
"H"
] |
[
0.25,
0.25,
0.5
] |
[
6,
1,
1,
9
] | 4
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_157915"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001737018674979981441439
|
10017370186749799814414398668815255297717259180746484698528594335764175173923826573411688188416076157815919633120345562113378404343823075945762573672055370
| 2025-04-16T18:09:42
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,316.866169
|
[
[
4.0063143300668544,
-3.7613869107495272,
4.5930396013485675
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[
-1.6211989357817105,
0.8585798560309701,
-2.3472029326606743
],
[
0.006828336288944925,
2.102104792080607,
-1.655859465883378
],
[
-3.4664834128683046,
2.867961919396035,
0.07958747589794961
],
[
1.0729162876361695,
-2.060421036055722,
-0.6739741209554736
],
[
0.0019653514041981703,
-0.006701323783231438,
0.004435153286553956
]
] |
[] | null | null | null | null | null | null | 7.162025
| 3.290655
| null |
CO_1036514423341389167109071
|
10365144233413891671090718050431841578126609877922035652552464212427572026569557973690204507493761250932365616143395414105586493420391368757946241911048082
|
13275141848414273280239880296401021136563833032440978391465359810081476406899286048125652405259583261592851775753624256835048623062083525848633578348427062
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.30576,
-1.864253,
-3.954199
],
[
0.748048,
-2.717936,
-3.479194
],
[
1.799854,
-2.017899,
-2.866059
],
[
2.339597,
-2.441377,
-4.483327
],
[
0.72341,
-0.60457,
-4.077965
],
[
-1.131338,
1.400227,
4.191498
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_61751"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001742840838691842337984
|
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| 2025-04-16T20:18:09
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,895.180119
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[
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0.2621687241920938,
0.6182577970422669
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0.5284275596005644,
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[
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] |
[] | null | null | null | null | null | null | 3.29428
| 1.42306
| null |
CO_9275369935891855088760084
|
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[
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0,
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0
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[
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0
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[
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0,
0
]
] |
[
[
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[
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[
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[
-0.138863,
0.004488,
-0.02757
],
[
1.472775,
1.364089,
1.936173
]
] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_298901"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001734432086213611932822
|
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| 2025-04-16T21:23:51
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -15,232.538589
|
[
[
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0.17393925569891802,
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[
0.00951205397039711,
-0.17352325117615602,
0.10041752683496151
]
] |
[] | null | null | null | null | null | null | 0.201368
| 0.201039
| null |
CO_1006108571242903050038439
|
10061085712429030500384391378689551484646183049662078447681359849650966828895735847243896730718682176073572448141834624577790486595058659721377520879295572
|
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[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
[
-0.26164,
4.771997,
-2.76149
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[
0.138515,
-2.526351,
1.461965
]
] |
[
false,
false,
false
] |
ClF
|
ClF
|
AB
|
[
"Cl",
"F"
] |
[
0.5,
0.5
] |
[
9,
17
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_59745"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001701680973005393490704
|
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| 2025-04-16T17:48:31
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -72,745.919446
|
[
[
0.007244340811706913,
0.03217633004052645,
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[
-0.007239712825668771,
-0.032155761213690265,
0.02113704067754207
]
] |
[] | null | null | null | null | null | null | 0.03918
| 0.039168
| null |
CO_1271329436998159921492859
|
12713294369981599214928597657775576634569587830632110962602271326894130446867078279920355265937722261064760312671575957323304162735894262780610314811375368
|
11260092369321709017830283456019621336902360335872577375907495985929402591720442630809359626610216657423890936467380662715937712600308029102750014793726376
|
[
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
2.81936,
12.522066,
-8.230873
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[
-0.724978,
-3.21996,
2.11651
]
] |
[
false,
false,
false
] |
BrF
|
BrF
|
AB
|
[
"Br",
"F"
] |
[
0.5,
0.5
] |
[
9,
35
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_53973"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001753649971956734816681
|
10017536499719567348166810454386052155339829190969161716414735172686983557715820276956319676031377330469100092541501125396919511507965601179793988840237180
| 2025-04-16T16:07:34
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,209.741763
|
[
[
0.21432820407446512,
2.714934475720803,
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[
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0.13584578839828995
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0.5695832109964306,
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0.7665204719808952,
0.7554086775033132
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[
0.8927621609086961,
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0.14420393118317668
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[
0.06944601582636502,
0.10517972446821093,
-0.11454471132672926
]
] |
[] | null | null | null | null | null | null | 2.792567
| 1.464152
| null |
CO_9345837987468949021407295
|
9345837987468949021407295988547922228124518498035228223050289178132393225488198398258442738424412147875579528168752399364256538632830419064680090448703232
|
10396825967131487164703879988881711277552044118411763380008588814158714912553607749300997154568479762113798781607351270911804401899663993928321145180600448
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.140863,
1.019297,
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[
1.815521,
1.746065,
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[
0.945743,
1.651654,
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[
1.540423,
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[
-0.904089,
1.565231,
-0.314986
],
[
1.050567,
-2.641769,
0.762893
]
] |
[
false,
false,
false
] |
CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_382020"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001726507003229966233316
|
10017265070032299662333169427965717274698532091633412860318660123003136782910024402901516508884992049353697514047539762016287255780850877429576837997119915
| 2025-04-16T21:52:07
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -141,144.884109
|
[
[
1.1962850256756254,
0.3201003107555584,
0.6912437079671405
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[
0.12626945684402974,
0.3677634247417249,
0.14611683207894258
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[
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[
0.2241842716736976,
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0.00503473458882896
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[
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-0.32334607163030954,
-0.6208258150727655
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[
-0.00032447324334093283,
-0.009253915193602897,
0.002492427591875597
]
] |
[] | null | null | null | null | null | null | 1.55804
| 0.669948
| null |
CO_1037905881990060196310513
|
10379058819900601963105138832535568127874556324539561617857529736944736064273860209163327142023967722423304375727599849329909674617056173096577996913970977
|
10861534384719130652910762058721950408551277344145322649536796976023068054535632986633602609844338264750388315050998494929866492312905500305529671536208769
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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1.849648,
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[
-4.507558,
2.509355,
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[
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0.960257,
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[
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1.665598,
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[
-1.910594,
2.648021,
-1.557271
],
[
2.881312,
-3.111823,
2.128374
]
] |
[
false,
false,
false
] |
CH3Br2
|
Br2CH3
|
A3B2C
|
[
"Br",
"C",
"H"
] |
[
0.3333333333333333,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_59704"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001731314086883035083002
|
10017313140868830350830027035585016268508010235792361988710552922894517705065508228346482211332140784042973103236720757904690281034759504278463165735418300
| 2025-04-16T20:13:01
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,631.561708
|
[
[
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0.7796300137649423
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[
1.613724224109438,
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[
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1.4471732910100805,
1.1040009271923652
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0.44349321716654666,
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[
2.095562876705356,
0.0735952624198959,
0.23880716489221757
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[
0.6725291608702311,
1.001037493815754,
0.4301610178319978
]
] |
[] | null | null | null | null | null | null | 4.742534
| 2.319147
| null |
CO_6913952764340578138222968
|
6913952764340578138222968909524247044543321181492926615775949187924129262025304891210483701746021151784754224759369816860273611900949177627709769723899649
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
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[
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[
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[
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[
-0.018503,
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-0.303242
],
[
1.007459,
1.82186,
0.84786
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_327137"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001720810288637040806940
|
1001720810288637040806940655357774186473446114520886290295436731466589477809370341627659796211417599293912446538908452145513585427975885439183768875757944
| 2025-04-16T18:58:19
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -3,764.120623
|
[
[
-0.27899248188208636,
1.9320000799246264,
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[
-0.42313007859871626,
-2.493479173147597,
-0.18909590997383718
],
[
0.7033458914568852,
0.5604136279928561,
0.22375232631013753
]
] |
[] | null | null | null | null | null | null | 2.536185
| 1.805087
| null |
CO_1108821200011751463618183
|
11088212000117514636181831330369493589336891066415049472057308567015007575657914600737164559137694973503548031902938272610078327144550513482287414144629699
|
11088212000117514636181831330369493589336891066415049472057308567015007575657914600737164559137694973503548031902938272610078327144550513482287414144629699
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-0.450405,
0.523385,
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[
0.185122,
1.559938,
0.094538
],
[
0.279701,
-0.52225,
0.070356
]
] |
[
false,
false,
false
] |
CHF
|
CFH
|
ABC
|
[
"C",
"F",
"H"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
6,
1,
9
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_134344"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001767188005719341671392
|
10017671880057193416713925265605092305368437475309568146079077354506897836742701362254550532431600606892299015881782116647999860480850078138222571036410565
| 2025-04-16T21:52:07
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -73,830.868673
|
[
[
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[
0.33512583875939683,
1.0858062571937404,
0.9188074378900245
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[
1.0055497802029436,
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3.0944442432480064
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[
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0.34659450238258677,
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[
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[
-0.003299239824525238,
-0.025482205346687683,
0.027224899200384074
]
] |
[] | null | null | null | null | null | null | 3.287225
| 1.774986
| null |
CO_8430596393996930003447895
|
8430596393996930003447895493554370391804528311730980290882987457139635383643388649629454453007467870164299209312144502533505015165173596033260422804491244
|
10206155793025721846836533560506675909905378660317449347003393482413324932702651131266895319876962483409195381736937834646302191813858929245796931741935162
|
[
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.866943,
-1.025575,
-2.001028
],
[
-3.884728,
-0.64867,
-1.922428
],
[
-2.621608,
-1.712702,
-1.281851
],
[
-3.150928,
-1.827718,
-2.681736
],
[
-1.909834,
-0.129005,
-2.290197
],
[
1.258498,
0.328674,
1.100113
]
] |
[
false,
false,
false
] |
CH3BrF
|
BrCFH3
|
A3BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
9,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_261439"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001707159804237867060056
|
10017071598042378670600561961206641416731766663245668694163165526608021554740369227369403261218019936677873155918853751087983403286895678570901958886733600
| 2025-04-16T21:13:40
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,208.250081
|
[
[
-1.9205010772818532,
3.0790129951348244,
4.988019697759942
],
[
-1.2138266354222012,
0.6941161446348149,
0.702197122478084
],
[
1.9705239499268017,
-1.6722924158634829,
-1.7535084286261882
],
[
0.569089559152362,
-1.6213053794605878,
-4.035669645506797
],
[
-0.2029212469317838,
-0.06635760647691075,
-0.08976955940253568
],
[
0.7976935574924864,
-0.41334445923139784,
0.18892313182841317
]
] |
[] | null | null | null | null | null | null | 6.168386
| 2.732031
| null |
CO_1298199721839681234025390
|
12981997218396812340253903921028947040444707906921887750754961436943112188454252798875424242269045282405822025842286822008112606393495768201362146788240923
|
13163579671622054372836998325657234737600290013502615945969340302306949622280047346498545170478507659875378844544717034878162241852810005448533130681099187
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.259201,
-0.065558,
-1.301995
],
[
-1.196827,
-0.288808,
-2.376333
],
[
-0.99374,
0.968225,
-0.840209
],
[
-2.161522,
0.208704,
-0.341794
],
[
1.090246,
2.611353,
0.757424
],
[
-0.495308,
-1.733813,
-0.285652
]
] |
[
false,
false,
false
] |
CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
35,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_154179"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001712644559008331694526
|
10017126445590083316945262969526677782496556279981549979789992555931846069439601462348737379492449076455174979506324951760179020198144310443222221157261044
| 2025-04-16T16:06:08
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,698.349879
|
[
[
-0.37296990903463606,
1.493696377768851,
-1.4309511715050465
],
[
0.24164103500957393,
-0.5455151124947312,
0.16585210720759813
],
[
-0.5469086505128832,
-1.1862777771991468,
-0.45513260205247696
],
[
0.16777117875141487,
-0.133679376711768,
0.9536885686595102
],
[
0.5041167489421979,
0.3716823004746904,
0.7610625337799116
],
[
0.007417118957130928,
-0.00009615926545919881,
0.006977974504178223
]
] |
[] | null | null | null | null | null | null | 2.10187
| 1.012962
| null |
CO_7274087860402675238818421
|
7274087860402675238818421308571277535475121664817815145573851661757424380513605019680228383523128366360536824944009275088293933429000432455292541513946337
|
9800251590195804039160090524521271526242978761807969516145714095531400165499301974535632638663603707566572985973840859648448713348540491801691138853137323
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.328008,
-0.955917,
-2.792554
],
[
-4.350251,
-0.565084,
-2.701001
],
[
-3.26248,
-1.928124,
-3.193183
],
[
-2.85896,
-0.31508,
-3.57219
],
[
-2.50865,
-0.999842,
-1.272191
],
[
1.378996,
0.481908,
0.90281
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
17,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_217109"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001753331415912331291453
|
10017533314159123312914535597942578312526378976996875412911177192525325445138150703823963071077486798768202508388395701386225673518250943327326228259541927
| 2025-04-16T15:45:48
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -13,601.655389
|
[
[
-1.6058561336239237,
0.8920484226174803,
0.9432612018949026
],
[
-0.0100458150267963,
-2.1075359908067037,
-0.7009331680689999
],
[
1.484065024602804,
-0.3108253125144484,
-0.762686442658629
],
[
0.06600845064136639,
1.7669650693630958,
0.7037557253315964
],
[
0.0664799909965861,
-0.24096586326867592,
-0.18235550541961698
]
] |
[] | null | null | null | null | null | null | 2.221062
| 1.639173
| null |
CO_8148621247829138502940894
|
8148621247829138502940894612519122903085250202637677067829924371140073647177168403389932904801442129261752201637818630106362331724717560755064993733157065
|
8713613296762774222443028075704206646774654721492132146250150429136371453620317675594919063831415230961137808313439692113503862218669605485454993815691394
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.608173,
0.191502,
-0.948289
],
[
-0.400765,
1.299768,
-1.158487
],
[
-1.690437,
0.201202,
-0.574722
],
[
-0.460161,
-0.662552,
-1.68306
],
[
0.364729,
-0.116908,
0.535647
]
] |
[
false,
false,
false
] |
CH3Cl
|
CClH3
|
A3BC
|
[
"C",
"Cl",
"H"
] |
[
0.2,
0.2,
0.6
] |
[
6,
1,
1,
1,
17
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_242870"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001731751677340906183186
|
10017317516773409061831862636853262057155454731345639649464506466781822732558774545075778431163815931103938378254071593662447302927132809691556969392680886
| 2025-04-16T21:22:14
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -73,829.00433
|
[
[
-2.7171183709101356,
1.409075709944085,
0.7713227788264753
],
[
0.4930409499115793,
-0.5376814747941674,
0.8652390137191872
],
[
-0.7403908628095384,
-1.2332862882712516,
-0.4009116318502614
],
[
1.2391154937966284,
-0.7617983835599764,
-1.1316222905300168
],
[
1.6329385936984673,
1.1124398026225841,
-0.20211237781645056
],
[
0.09376762511882056,
0.010916390622638135,
0.09810764758125712
]
] |
[] | null | null | null | null | null | null | 3.156448
| 1.62445
| null |
CO_6572287830473938053928808
|
657228783047393805392880853046161707599642599617128521822689782452975738371912764227821114310063395845688719050768674971847002829999048974810603068022568
|
11857507901099312921949852344221809759253667383393291926071518483688676858832961270725986744769289821534954413657118542742234174110764015658289663814562216
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.513155,
-0.546742,
-0.746683
],
[
-2.204165,
-0.081066,
-0.031266
],
[
-1.369704,
-1.562053,
-0.499812
],
[
-2.159919,
-0.234545,
-1.575852
],
[
0.153808,
0.162041,
-0.401221
],
[
1.047715,
-0.057035,
2.292194
]
] |
[
false,
false,
false
] |
CH3BrF
|
BrCFH3
|
A3BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_436639"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001762685956371070883477
|
10017626859563710708834778183712339309794214224937955026533404006101590821099057765034301565885047487863924648991962825730694049746255704074403260997458166
| 2025-04-16T16:55:51
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -79,210.497515
|
[
[
0.3461815831838502,
-0.6319710338939563,
-0.6627075460559493
],
[
-0.04672826080646157,
0.3242829816926981,
0.3502099879197184
],
[
-0.12310699971796518,
0.09002975506201352,
0.5272273685546727
],
[
0.008433219002838825,
0.11487432677677925,
0.11758941191915663
],
[
-0.09065247629447923,
-0.05406876088362769,
-0.2582853296854207
],
[
-0.09384990042616531,
0.157096471844102,
-0.07346979257619513
]
] |
[] | null | null | null | null | null | null | 0.978984
| 0.44137
| null |
CO_1004292951193634804382034
|
10042929511936348043820349864284867043667854385209532876111210806240904656843264365192730388229994211512384341943256651658584942857264704054097815441235155
|
529667019878742187870857784091930654466580977390672321500918977967764549909259466485540922132703041148772526013151236606826368646403324326795339235941906
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.959182,
0.787423,
-1.138588
],
[
-0.578781,
-0.247379,
-1.135027
],
[
-0.583048,
1.282924,
-2.043189
],
[
-2.042684,
0.791208,
-1.121865
],
[
-0.242169,
1.790437,
0.609011
],
[
0.622702,
-2.898413,
-0.60417
]
] |
[
false,
false,
false
] |
CH3BrI
|
BrCH3I
|
A3BCD
|
[
"Br",
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_449936"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001746076004214455888368
|
10017460760042144558883689317050621088131919271149359377835581751684137479729156736999331600595519983456598041766782248275048083984439714097633748852748764
| 2025-04-16T16:55:31
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,697.487053
|
[
[
-3.4502530658325363,
-0.017218679165247445,
1.2402431797279228
],
[
0.9426333384557277,
0.9787264873465362,
-0.8674532479281034
],
[
2.265517436425433,
-0.2822845226172189,
0.18163405381833755
],
[
0.11131591973411797,
-0.46848074222782393,
0.20483877581358784
],
[
0.13154330404482945,
-0.20892888702996465,
-0.7579021335365307
],
[
-0.00048748119601775655,
-0.0014115357416336937,
-0.0014547302779896974
]
] |
[] | null | null | null | null | null | null | 3.666435
| 1.481879
| null |
CO_3278346837016430891392707
|
3278346837016430891392707288250032635370086108506616019970323677426730534310951387519461577131566859912975200194231618709242484237164891254828476189498455
|
4369254560395644816376728301633331038727002802394532895985382758672878194888007258895987639834564604571166577837158559829743667580420694063472936745328457
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.668099,
0.656245,
-3.361447
],
[
0.911462,
0.939023,
-4.343936
],
[
-0.501273,
0.633547,
-3.357772
],
[
1.080192,
-0.299982,
-3.124073
],
[
1.125031,
1.975091,
-1.703293
],
[
-3.830917,
-6.464109,
7.13347
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_14463"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001705586245574794402844
|
10017055862455747944028445405047518670980357684507638088119949465004137939201333423951106017154649269714758874059195718604945502895111277385224953675383361
| 2025-04-16T18:28:43
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -17,274.086197
|
[
[
-3.4036487322077624,
-2.423822841066832,
-2.3413603573978534
],
[
1.53428535798538,
1.7596641642775894,
0.05630973456743083
],
[
0.10903123729328794,
0.48874823575086596,
0.3538568409177753
],
[
1.6603213586448191,
-0.6933916077095099,
0.1867433504044477
],
[
1.586046296497987,
1.5178184694409955,
-0.637623347508542
],
[
-1.485306867523039,
-0.6494200839197691,
2.382482584450111
]
] |
[] | null | null | null | null | null | null | 4.789751
| 2.45248
| null |
CO_1082108416361290894095148
|
10821084163612908940951486991992450363874822478177475057453304988373109999954305084617083706654210971850187996529940106018526850733447095607521500740579059
|
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[
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0.628312,
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[
-0.84368,
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1.430366
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] |
[
false,
false,
false
] |
CH3I2
|
CH3I2
|
A3B2C
|
[
"C",
"H",
"I"
] |
[
0.16666666666666666,
0.5,
0.3333333333333333
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[
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1,
1,
1,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_308177"
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001791931940873978275277
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| 2025-04-17T17:45:49
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,697.22148
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[
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2.363927445761182,
4.844395293272875
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0.043339032364528
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[] | null | null | null | null | null | null | 7.794593
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CO_2074875829705860937024828
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[
0.387597,
1.681508,
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] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
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[
6,
1,
1,
1,
17,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_438953"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001754996705155336543246
|
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| 2025-04-16T17:41:42
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,893.623832
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[
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[
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[] | null | null | null | null | null | null | 1.842893
| 1.371862
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CO_1178120677374811676707857
|
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0
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[
0,
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0
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0,
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0
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[
8.597403,
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] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
53,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_73890"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001732115345603816956902
|
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| 2025-04-16T16:45:20
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -6,515.26057
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[
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-0.13221744734438565,
0.42416983279528586,
0.35225452930723594
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[] | null | null | null | null | null | null | 2.840161
| 1.817211
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CO_1103964274677129842234666
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[
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0
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0
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0
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[
-0.428216,
1.819004,
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] |
[
false,
false,
false
] |
CH3F2
|
CF2H3
|
A3B2C
|
[
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
9,
9
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_300425"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001740173092607286266821
|
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| 2025-04-16T18:07:55
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,632.673951
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[
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5.886279391861281,
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2.772122499194139
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0.01651316840476605,
0.2814771961638984
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0.1215689656912889
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[
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0.08023025173658062,
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[] | null | null | null | null | null | null | 6.527199
| 2.925599
| null |
CO_1876483372664271221646289
|
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[
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0
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[
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0
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[
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0
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],
[
1.154428,
-1.494021,
0.95695
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
17,
35
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_259263"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001732146936273272073353
|
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| 2025-04-16T18:27:12
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -26,120.0879
|
[
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3.326295030904224,
4.9423414755634685
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[
1.156924518641888,
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0.6708528014830815,
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[
-0.03664439345001832,
-0.1375319179781868,
0.00942309379433058
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[] | null | null | null | null | null | null | 6.140591
| 2.450788
| null |
CO_1310816138508841738025223
|
13108161385088417380252236450843571219694986498531896936540033275369570384905003631897176219555485947707979458925372497043630725641318326564501098009840594
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|
[
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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[
2.549553,
1.548739,
0.320192
]
] |
[
false,
false,
false
] |
CH3Cl2
|
CCl2H3
|
A3B2C
|
[
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_376948"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001785591611443654435171
|
10017855916114436544351711735330124172465712898099044311710379401847328932451196224962832942446740085353840340956825452277172569696964055689644752859287157
| 2025-04-17T17:35:57
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -141,144.925622
|
[
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0.6729770470745892,
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0.24828579451900584
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0.17379218858703926,
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[
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2.034311995711201
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1.1696746201769725,
1.3150057230707726,
0.2995489674221769
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0.07337311909006503,
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[
-0.4423480477324417,
0.5764819955172895,
-0.032958973901643575
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] |
[] | null | null | null | null | null | null | 2.397905
| 1.575889
| null |
CO_1149613548096189626953933
|
11496135480961896269539336025307525479988285483395382102867964729066492375778755520770064088187120606081926223633924467016682627987901390282983126014842122
|
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|
[
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0,
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0
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0,
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0
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[
0,
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0
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[
[
0.582531,
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2.524898
],
[
-0.066461,
0.863377,
-2.085776
]
] |
[
false,
false,
false
] |
CH3Br2
|
Br2CH3
|
A3B2C
|
[
"Br",
"C",
"H"
] |
[
0.3333333333333333,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_127178"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001712280075361951575615
|
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| 2025-04-16T16:05:15
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,697.63062
|
[
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1.2909093424321731,
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[
5.088466020952474,
3.239469384842618,
2.596473459764463
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[
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1.50809147123016,
2.604042273819511
],
[
1.5065909753124598,
-0.8879552260770779,
0.008550975536476027
],
[
0.0008073264533205461,
-0.0018820476555115918,
-0.0004921091820558998
]
] |
[] | null | null | null | null | null | null | 8.863543
| 3.693218
| null |
CO_2185660784641041704639043
|
2185660784641041704639043215813084544842705568798634824023536844783304263849647112867571108436004210808046934801982776823419141199468500220025496518244457
|
10935646904481604395309086846693751934977756154037033581815989268786095546407501136247258713807990508415602404681881356917286088609676076450109613294710023
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
5.266941,
3.592562,
8.354961
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[
4.590578,
3.125175,
9.132442
],
[
5.958921,
4.047132,
8.831571
],
[
5.542859,
2.96679,
7.378853
],
[
3.943543,
4.918939,
7.881619
],
[
-2.164797,
-2.175782,
-3.952079
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
17,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_102031"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001792985464478965756872
|
10017929854644789657568728055060348681223353962652161600755521765325351497176402403560100557633338000561101273963620016879587438000269301824209510213177686
| 2025-04-16T18:52:09
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,316.690685
|
[
[
-0.570516007293452,
4.784227361011646,
2.6555003363569547
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[
-0.5705957114974421,
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0.4141780109389345
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[
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0.6512321975640376,
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-3.191543504093619
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[
2.4468280454417712,
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0.9524431261945789
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[
0.034230127400120255,
-0.005210083837607499,
0.02050712035568368
]
] |
[] | null | null | null | null | null | null | 5.501455
| 2.640143
| null |
CO_2352758884565596139382859
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
0.75313,
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0.189462
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[
0.237186,
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0.929084
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[
1.678738,
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0.680184
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[
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-0.435609
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[
0.351999,
2.68843,
0.584311
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] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
17,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_406054"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001729388062653541886978
|
10017293880626535418869780172303832008145502655256398557505989665033419504044783872311405071413158643898388753721422577476363717425682930431595373979444006
| 2025-04-16T19:49:42
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -83,632.76684
|
[
[
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-0.9213569439763706
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[
0.8670423856120505,
-0.7421608103587927,
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[
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-0.14914404916855917,
0.31529286170326937
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[
0.7170272466269785,
1.1255832829709107,
0.28153787420306514
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[
-0.06281822559907298,
0.2848803085639464,
0.5120552876596264
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[
-0.06898064611919617,
-0.06596628454635219,
-0.10721398144231034
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] |
[] | null | null | null | null | null | null | 1.39195
| 0.875571
| null |
CO_1086719861803051538989101
|
10867198618030515389891014514694457198077020780855490333529937604724553918845251621199046209333210721917284233088902617665523372448880957825674942696769009
|
5023422535805347111175979689370565711841035082726462325604585282047521849466688804944427544946337682202912203302160881308729345055286134716069243016583357
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0.246285,
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[
0.350905,
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[
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0.983131,
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[
0.376114,
1.138881,
0.109487
],
[
-0.570783,
-2.439356,
0.5696
]
] |
[
false,
false,
false
] |
CH3BrCl
|
BrCClH3
|
A3BCD
|
[
"Br",
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
17
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_279162"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001736375144015090859419
|
10017363751440150908594196575957426721194178617236580820954273115624709770568912593003550254334311052121583486342735788370067341302090986830692326800664800
| 2025-04-16T18:44:29
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -141,144.253241
|
[
[
3.745607021021472,
-0.46777163192264615,
-2.0844865634540666
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[
1.1741647950753134,
-1.778736094740778,
-0.3966487424884606
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[
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0.35118032232571583,
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[
-2.0441665206484205,
2.847414689828021,
2.059744321652811
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[
-1.8120838194696254,
-0.9438715818312666,
0.5231223449388396
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[
-0.02486976852764006,
-0.008469728670473067,
-0.004414584459717763
]
] |
[] | null | null | null | null | null | null | 4.312014
| 2.297029
| null |
CO_1237636275132866835272690
|
12376362751328668352726907498185033501943011425959744451077544698447133134320247189178568750131115313452942909836749551733974045706941297440801621506419971
|
2650718781734161474423720071913768866441281111815366699877090374310505373022377317190621976696676449305568491049707585585825944384378677586326099252061685
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
-2.202214,
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2.480358
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[
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2.720493
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[
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1.436099
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3.253093
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[
-0.256436,
0.135153,
2.51428
],
[
0.844192,
0.053484,
-3.151189
]
] |
[
false,
false,
false
] |
CH3Br2
|
Br2CH3
|
A3B2C
|
[
"Br",
"C",
"H"
] |
[
0.3333333333333333,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_355526"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001759045156099221582741
|
10017590451560992215827413435837674418956024736328267267704536841682929131842674930898706838827036444237443855210166698790528464744717762714564285372273326
| 2025-04-16T18:26:59
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -16,316.846864
|
[
[
-4.9816335912479754,
-2.2551157806943705,
-2.662273136813442
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[
1.0765564557655047,
-0.567015707186603,
-1.6028654262019415
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[
3.1773592411073808,
2.212575333031758,
1.2374735871944296
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[
-0.9686791296577272,
1.5515138073433747,
2.826310559273417
],
[
1.7352592512364473,
-1.0332570183926364,
0.17300697362256762
],
[
-0.03979708038333569,
0.09229232601399466,
0.027825508944000887
]
] |
[] | null | null | null | null | null | null | 6.081934
| 2.942817
| null |
CO_1319115281143756237219694
|
1319115281143756237219694193935971129968426050574803637082199137105004431847079903930500120769561452848954055732458441462022309773467953467327914960922664
|
7710016860303226716307087887082876000712621280346925301605990743310904182679943513034323180156487926682467301731874159249359146559834226860588870407845151
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.016268,
0.537655,
0.66853
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[
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0.103576,
1.476952
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[
0.735605,
0.982798,
1.194975
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[
0.329756,
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[
-1.335817,
1.882803,
0.162835
],
[
2.46629,
-4.024721,
-1.015837
]
] |
[
false,
false,
false
] |
CH3ClF
|
CClFH3
|
A3BCD
|
[
"C",
"Cl",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
17,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_403939"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001704287240834966496976
|
10017042872408349664969767838035946664972070747246279022853042835054437582330774780391723338115942626210753279393070003569529161154947365783347819022292398
| 2025-04-16T21:27:46
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -11,895.560277
|
[
[
2.1941029838708443,
1.5858395797882832,
-1.22520376776597
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[
-2.2992662532775863,
2.0437731418351786,
-1.6728714283389217
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[
-1.2325324407677052,
-1.949071691977995,
-2.294838813301096
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[
-1.3843617502797292,
-1.1484259936138441,
4.442179083580529
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[
2.751191146784959,
-0.5529851961809653,
0.7255196010069713
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[
-0.030254173172684286,
0.020763202249794277,
0.024919647932717826
]
] |
[] | null | null | null | null | null | null | 4.792525
| 2.910333
| null |
CO_8252317972104863226080965
|
825231797210486322608096593445690311940051017086091061705416708411695092395286603714784989626672899350067464383983288625760954490763125355272629573143041
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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] |
[
[
-3.618968,
1.773777,
1.890146
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[
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0.793351,
2.357589
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[
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2.646938,
2.675366
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[
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2.070652,
0.624501
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[
-5.074376,
1.783336,
1.751817
],
[
1.450265,
-0.607616,
-0.618202
]
] |
[
false,
false,
false
] |
CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
9,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_411880"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001757470164560274636150
|
10017574701645602746361502610841636261006204980122979032680179670996970767070098812703694565700931386245977110328682982112708967547142187991000165581271677
| 2025-04-17T17:45:49
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -21,696.243626
|
[
[
1.68390711815721,
4.26173802171869,
0.346322993868349
],
[
0.841850200723753,
-0.39066115699644505,
2.3080208601997403
],
[
-2.1625606879175434,
-3.8094274627081384,
-0.8123930695909712
],
[
-0.8628741128536961,
1.7409151643957295,
-2.539043752575801
],
[
0.4806580019355206,
-1.9450941950885463,
0.648177726778863
],
[
0.018729459496365765,
0.1429770006623978,
0.0487645746632446
]
] |
[] | null | null | null | null | null | null | 4.595421
| 2.832243
| null |
CO_1109619447002989617807396
|
11096194470029896178073969854713520067631534468141080166789770379881127306809719715585641329544332220530893187868028255326144575171814702581943509692200599
|
12243938105598962371755818439581408574943709145378870745703116368462273987437212551827372311372854675763013210810261058788782307727168061089846801515238126
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.226538,
2.764194,
0.815267
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[
-0.078683,
2.564124,
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[
1.08592,
3.715811,
0.969903
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[
0.211873,
2.043842,
1.765036
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[
-1.008769,
4.686369,
0.667995
],
[
0.274919,
-1.973155,
-0.352975
]
] |
[
false,
false,
false
] |
CH3ClI
|
CClH3I
|
A3BCD
|
[
"C",
"Cl",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
] |
[
6,
1,
1,
1,
17,
53
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_143316"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001791266366427316505566
|
10017912663664273165055664911423222018621197500969162719546790433120589213436006918009537909498330529445632790612283637037812102411116736610796353962366551
| 2025-04-16T20:38:45
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -73,831.117767
|
[
[
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[] | null | null | null | null | null | null | 2.745223
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| null |
CO_8256476029367905035667975
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[
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[
-0.595228,
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0.007603
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[
false,
false,
false
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CH3BrF
|
BrCFH3
|
A3BCD
|
[
"Br",
"C",
"F",
"H"
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[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
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[
6,
1,
1,
1,
9,
35
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| 4
| 0
|
[
0,
0,
0
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[
"SN2_347557"
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
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PO_1001717113185213460069030
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| 2025-04-16T16:07:46
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -71,077.311455
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[
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[] | null | null | null | null | null | null | 1.826066
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CO_3370933554366502469472877
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[
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[
false,
false,
false
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CHBr
|
BrCH
|
ABC
|
[
"Br",
"C",
"H"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
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35
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| 3
| 0
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[
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0
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[
"SN2_243973",
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001740510171804989495910
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| 2025-04-16T17:02:50
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -82,548.529944
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[
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[] | null | null | null | null | null | null | 0.104362
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CO_8530283951627944371237101
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[
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[
false,
false,
false
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BrCl
|
BrCl
|
AB
|
[
"Br",
"Cl"
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[
0.5,
0.5
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[
17,
35
] | 2
| 2
| 0
|
[
0,
0,
0
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[
"SN2_71611"
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data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001940298206856326609389
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| 2025-04-16T21:44:51
|
DS_3tspv1150ejj_0
| 1
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ORCA 4.0.1
| null | -11,895.233875
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[
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0.06640080101326676
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[] | null | null | null | null | null | null | 4.633688
| 2.902853
| null |
CO_4840591466764064025807643
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[
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[
-1.037775,
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0.492964
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[
false,
false,
false
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CH3FI
|
CFH3I
|
A3BCD
|
[
"C",
"F",
"H",
"I"
] |
[
0.16666666666666666,
0.16666666666666666,
0.5,
0.16666666666666666
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[
6,
1,
1,
1,
9,
53
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| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_300360"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001972025615069004512169
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| 2025-04-16T17:56:50
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -26,120.011976
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[
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[
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0.0033460339055775756,
0.022622624195786055
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[] | null | null | null | null | null | null | 6.462385
| 2.639467
| null |
CO_2830763751799750580757761
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[
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[
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[
0.305881,
1.603339,
1.894032
]
] |
[
false,
false,
false
] |
CH3Cl2
|
CCl2H3
|
A3B2C
|
[
"C",
"Cl",
"H"
] |
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
6,
1,
1,
1,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"SN2_336705"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001974637269416083997784
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| 2025-04-16T15:40:09
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -73,827.139446
|
[
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[
-0.00019540385494382645,
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0.006688468266458818
]
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[] | null | null | null | null | null | null | 3.622761
| 2.304946
| null |
CO_5759734100908539830003551
|
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|
[
[
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[
0,
0,
0
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[
0,
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0
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[
[
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[
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[
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[
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[
-0.050034,
0.8696,
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],
[
-0.053081,
-6.654169,
6.542833
]
] |
[
false,
false,
false
] |
CH3BrF
|
BrCFH3
|
A3BCD
|
[
"Br",
"C",
"F",
"H"
] |
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
6,
1,
1,
1,
35,
9
] | 6
| 4
| 0
|
[
0,
0,
0
] |
[
"SN2_103310"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
PO_1001975924218213791145360
|
10019759242182137911453603523388431280174536716429824154650083161570121761882223880607447009474319709362050640040302977059645775050982322573673717417258682
| 2025-04-16T20:08:41
|
DS_3tspv1150ejj_0
| 1
|
ORCA 4.0.1
| null | -72,745.947622
|
[
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],
[
-0.03336983621769651,
0.004189355805861459,
0.013592909214697654
]
] |
[] | null | null | null | null | null | null | 0.036293
| 0.036284
| null |
CO_9055380988717098454918586
|
9055380988717098454918586374165835131406048595176053084362613086322869726611109664624265467491804034266663185012416750224480577821735162673677087507376905
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[
[
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[
0,
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[
[
14.573838,
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],
[
-3.747558,
0.470537,
1.526514
]
] |
[
false,
false,
false
] |
BrF
|
BrF
|
AB
|
[
"Br",
"F"
] |
[
0.5,
0.5
] |
[
9,
35
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"SN2_42859"
] | null |
data/MD/6041/MD_8496361599215188816546041.json
| null | null | null |
{"basis-set": "def2-TZVP", "methods": "DSD-BLYP-D3(BJ)", "hash": "8496361599215188816546041598031555281162976165517395832609941533690145265787622980336498069168737841025015247605006601975285587725954462301557426186621631", "id": "MD_8496361599215188816546041"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Unke, O. T., and Meuwly, M. SN2 JCTC 2019. ColabFit, 2023. https://doi.org/10.60732/31df6835
Cite this dataset
Unke, O. T., and Meuwly, M. SN2 JCTC 2019. ColabFit, 2023. https://doi.org/10.60732/31df6835This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_3tspv1150ejj_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
SN2 JCTC 2019
Description
The SN2 dataset was generated as a partner benchmark dataset, along with the 'solvated protein fragments' dataset, for measuring the performance of machine learning models, in particular PhysNet, at describing chemical reactions, long-range interactions, and condensed phase systems. SN2 probes chemical reactions of methyl halides with halide anions, i.e. X- + CH3Y -> CH3X + Y-, and contains structures, for all possible combinations of X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, the dataset provides reference energies, forces, and dipole moments for 452709 structurescalculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory using ORCA 4.0.1.
Dataset authors
Oliver T. Unke, Markus Meuwly
Publication
https://doi.org/10.1021/acs.jctc.9b00181
Original data link
https://doi.org/10.5281/zenodo.2605341
License
CC-BY-4.0
Number of unique molecular configurations
394653
Number of atoms
2194070
Elements included
Br, C, Cl, F, H, I
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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