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1.51914419,
1.38033096,
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]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"xxMD-CASSCF_malonaldehyde_test_state2_2396",
"xxMD-CASSCF_malonaldehyde_test_state1_2396",
"xxMD-CASSCF_malonaldehyde_test_state0_2396",
"xxMD-DFT_malonaldehyde_test_2396"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4938286805125393607117441
|
4938286805125393607117441876748470447576533318134435762689290879114327160024166505915146170333258968345005159133304099279089612716812111746629837899420571
| 2025-04-16T21:51:46
|
DS_sytg0385f79a_0
| 1
|
OpenMolcas 22.06
|
SA-CASSCF
| -7,225.473617
|
[
[
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[
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[
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[
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0.01172927,
-0.36795735
],
[
-1.34162357,
0.53810799,
0.08790144
]
] |
[] | null | null | null | null | null | null | 1.957202
| 1.280562
| null |
CO_9157019461651867074334897
|
9157019461651867074334897441702285599249979893665863914198922037195860656416264697962307494950142199835093326434923454461831262238499889070952027020387454
|
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|
[
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[
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[
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[
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0.04064668
],
[
-1.18977574,
1.51895863,
0.50239243
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
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0.2222222222222222
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[
6,
6,
6,
8,
8,
1,
1,
1,
1
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| 3
| 0
|
[
0,
0,
0
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[
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"xxMD-CASSCF_malonaldehyde_test_state1_860",
"xxMD-CASSCF_malonaldehyde_test_state0_860",
"xxMD-DFT_malonaldehyde_test_860"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
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