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102 lines
2.3 KiB
JSON
102 lines
2.3 KiB
JSON
{
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"molecule": "water",
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"remark": "",
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"code": {
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"name": "",
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"version": ""
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},
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"basis": {
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"type": "gaussian",
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"name": "aug-cc-pVDZ",
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"size": 3
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},
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"parameters": { },
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"method": "CC3",
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"exitations": [
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{
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"type": "",
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"start": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"end": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "B_1"
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},
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"energy": 7.51
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},
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{
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"type": "",
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"start": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"end": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_2"
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},
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"energy": 9.29
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},
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{
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"type": "",
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"start": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"end": {
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"num": 2,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"energy": 9.92
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},
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{
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"type": "",
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"start": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"end": {
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"num": 1,
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"multiplicity": 3,
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"symetry": "B_1"
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},
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"energy": 7.13
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},
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{
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"type": "",
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"start": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"end": {
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"num": 1,
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"multiplicity": 3,
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"symetry": "A_2"
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},
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"energy": 9.12
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},
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{
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"type": "",
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"start": {
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"num": 1,
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"multiplicity": 1,
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"symetry": "A_1"
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},
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"end": {
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"num": 1,
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"multiplicity": 3,
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"symetry": "A_1"
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},
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"energy": 9.47
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}
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],
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"doi": "10.1021/acs.jctc.8b00406"
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} |