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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pires-Valverde, Danillo | - |
| dc.date.accessioned | 2024-03-19T13:25:12Z | - |
| dc.date.available | 2024-03-19T13:25:12Z | - |
| dc.date.created | 2024-03-19T09:25:11.351-04:00 | - |
| dc.date.issued | 2024-03-19T09:25:11.351-04:00 | - |
| dc.identifier.uri | https://iochem-bd.matter.toronto.edu/browse/handle/100/66 | - |
| dc.description | Geometry optimization of the S2 state for heptazine | - |
| 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 | /RMS-CASPT2/optimizations heptazine_optS2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-19T13:25:12Z | - |
| cml.program.name | Molcas | en |
| cml.program.version | 23.06 | en |
| cml.method | CASSCF | en |
| cml.method | CASPT2 | en |
| cml.basisset | DEF2-TZVP | en |
| cml.multiplicity | 1 | en |
| cml.charge | 0 | en |
| cml.formula.generic | C6H3N7 | en |
| cml.calculationtype | Geometry optimization Incomplete | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | 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/100/66
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