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| File | Retrieve |
|---|---|
| heptazine_Mode_A2_1307.022_-0.05.log | Download |
| heptazine_Mode_A2_1462.724_-0.05.log | Download |
| heptazine_Mode_A2_1572.368_-0.05.log | Download |
| heptazine_Mode_A2_597.868_-0.05.log | Download |
| heptazine_Mode_E_130.485_-0.05.log | Download |
| heptazine_Mode_E_130.517_-0.05.log | Download |
| heptazine_Mode_E_490.287_-0.05.log | Download |
| heptazine_Mode_E_490.314_-0.05.log | Download |
| heptazine_Mode_E_715.654_-0.05.log | Download |
| heptazine_Mode_E_715.706_-0.05.log | Download |
| heptazine_Mode_E_908.074_-0.05.log | Download |
| heptazine_Mode_E_908.076_-0.05.log | Download |
| heptazine_optS1_pbe0_def2tzvp.com | Download |
| output.cml | Download |
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pires-Valverde, Danillo | - |
| dc.date.accessioned | 2024-03-19T13:25:56Z | - |
| dc.date.available | 2024-03-19T13:25:56Z | - |
| dc.date.created | 2024-03-19T09:25:55.357-04:00 | - |
| dc.date.issued | 2024-03-19T09:25:55.357-04:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/84 | - |
| dc.description | Displacement along the normal modes of heptazine (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 Heptazine-negative | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-19T13:25:56Z | - |
| 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 | -613.228916685 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H3N7 | 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/100/84
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