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| File | Retrieve |
|---|---|
| cyclazine_Mode_A2_1181.457_-0.05.log | Download |
| cyclazine_Mode_A2_1239.268_-0.05.log | Download |
| cyclazine_Mode_A2_1514.185_-0.05.log | Download |
| cyclazine_Mode_A2_1922.114_-0.05.log | Download |
| cyclazine_Mode_A2_3214.127_-0.05.log | Download |
| cyclazine_Mode_A2_607.626_-0.05.log | Download |
| cyclazine_Mode_E_135.399_-0.05.log | Download |
| cyclazine_Mode_E_135.413_-0.05.log | Download |
| cyclazine_Mode_E_493.001_-0.05.log | Download |
| cyclazine_Mode_E_493.042_-0.05.log | Download |
| cyclazine_Mode_E_633.081_-0.05.log | Download |
| cyclazine_Mode_E_633.083_-0.05.log | Download |
| cyclazine_Mode_E_725.159_-0.05.log | Download |
| cyclazine_Mode_E_725.162_-0.05.log | Download |
| cyclazine_Mode_E_873.108_-0.05.log | Download |
| cyclazine_Mode_E_873.113_-0.05.log | Download |
| cyclazine_Mode_E_897.538_-0.05.log | Download |
| cyclazine_Mode_E_897.549_-0.05.log | Download |
| cyclazine_S1_pbe0-def2tzvp.com | Download |
| output.cml | Download |
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pires-Valverde, Danillo | - |
| dc.date.accessioned | 2024-03-19T13:26:03Z | - |
| dc.date.available | 2024-03-19T13:26:03Z | - |
| dc.date.created | 2024-03-19T09:26:01.356-04:00 | - |
| dc.date.issued | 2024-03-19T09:26:01.356-04:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/86 | - |
| dc.description | Displacement along the normal modes of cyclazine (negative displacement). SOC is computed at the TDA-PBE0/def2-TZVP with QChem. | - |
| dc.publisher | Matter Lab | - |
| dc.rights | CC BY 4.0 (c) Matter Lab, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /PBE0/vibrational_analysis Cyclazine-negative | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-19T13:26:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RPBE1PBE | en |
| cml.method | TDA-FC | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -516.990594490 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H9N | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | INVEST-molecules | |
Please use this identifier to cite or link to this item:
https://iochem-bd.matter.toronto.edu/browse/handle/100/86
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