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| File | Retrieve |
|---|---|
| pentazine_Mode_A2_121.090_+0.05.log | Download |
| pentazine_Mode_A2_320.508_+0.05.log | Download |
| pentazine_Mode_A2_518.221_+0.05.log | Download |
| pentazine_Mode_A2_695.471_+0.05.log | Download |
| pentazine_Mode_A2_873.543_+0.05.log | Download |
| pentazine_Mode_A2_905.237_+0.05.log | Download |
| pentazine_Mode_B1_156.452_+0.05.log | Download |
| pentazine_Mode_B1_291.842_+0.05.log | Download |
| pentazine_Mode_B1_500.814_+0.05.log | Download |
| pentazine_Mode_B1_56.869_+0.05.log | Download |
| pentazine_Mode_B1_662.256_+0.05.log | Download |
| pentazine_Mode_B1_722.905_+0.05.log | Download |
| pentazine_Mode_B1_800.015_+0.05.log | Download |
| pentazine_Mode_B1_878.328_+0.05.log | Download |
| pentazine_Mode_B1_970.676_+0.05.log | Download |
| pentazine_Mode_B2_1076.702_+0.05.log | Download |
| pentazine_Mode_B2_1143.433_+0.05.log | Download |
| pentazine_Mode_B2_1215.233_+0.05.log | Download |
| pentazine_Mode_B2_1278.510_+0.05.log | Download |
| pentazine_Mode_B2_1329.138_+0.05.log | Download |
| pentazine_Mode_B2_1406.363_+0.05.log | Download |
| pentazine_Mode_B2_1454.833_+0.05.log | Download |
| pentazine_Mode_B2_1493.560_+0.05.log | Download |
| pentazine_optS1_pbe0-def2tzvp.com | Download |
| output.cml | Download |
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pires-Valverde, Danillo | - |
| dc.date.accessioned | 2024-03-19T13:25:51Z | - |
| dc.date.available | 2024-03-19T13:25:51Z | - |
| dc.date.created | 2024-03-19T09:25:49.367-04:00 | - |
| dc.date.issued | 2024-03-19T09:25:49.367-04:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/82 | - |
| dc.description | Displacement along the normal modes of pentazine (positive 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 Pentazine-positive | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-19T13:25:51Z | - |
| 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 | -581.161447580 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H5N5 | 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/100/82
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