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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_3531",
"xxMD-CASSCF_malonaldehyde_test_state1_3531",
"xxMD-CASSCF_malonaldehyde_test_state0_3531",
"xxMD-DFT_malonaldehyde_test_3531"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
PO_4938855410089738554447218
|
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| 2025-04-16T16:33:27
|
DS_q007ninsdjvf_0
| 1
|
Psi4
|
DFT-M06
| -32,152.071825
|
[
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[
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[
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[
2.73957803,
1.76086469,
-2.15307413
]
] |
[] | null | null | null | null | null | null | 6.409555
| 2.45677
| null |
CO_7445817698578393661295399
|
7445817698578393661295399725608274440612674315848720837713167297537203891677213291666195756573002346916304828799781703502257934162642673680695346435571752
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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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[
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[
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[
1.20503666,
1.02773748,
0.30219393
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[
0.74716832,
3.40746847,
0.33419779
]
] |
[
false,
false,
false
] |
C10H8S2
|
C5H4S
|
A5B4C
|
[
"C",
"H",
"S"
] |
[
0.5,
0.4,
0.1
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[
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6,
6,
16,
1,
1,
1,
6,
6,
6,
6,
6,
16,
1,
6,
1,
1,
1,
1
] | 20
| 3
| 0
|
[
0,
0,
0
] |
[
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"xxMD-CASSCF_dithiophene_test_state0_4270",
"xxMD-CASSCF_dithiophene_test_state2_4270",
"xxMD-DFT_dithiophene_test_4270"
] | null |
data/MD/6824/MD_7818358640943527974746824.json
| null | null | null |
{"basis-set": "6-31g", "hash": "7818358640943527974746824931004994267676097579572895711517924332456265853833149978407537042355021055785074519832252837149792691338967266241820231054880448", "id": "MD_7818358640943527974746824"}
|
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