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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pearce, Harrison | |
| dc.date.accessioned | 2025-09-14T00:12:06Z | - |
| dc.date.available | 2025-09-14T02:11:30.234209+02:00 | |
| dc.date.available | 2025-09-14T00:12:06Z | - |
| dc.date.created | 2025-09-14T02:11:30.234209+02:00 | |
| dc.date.issued | 2025-09-14T02:11:30.234209+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478320 | - |
| dc.description.abstract | B3LYP-D3(BJ)/cc-pVDZ/SMD optimized with implicit water solvent. TD-B3LYP-D3(BJ)/aug-cc-pVTZ/SMD single point absorbance. | |
| dc.publisher | San Diego State University | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-576 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | tC-DEA-T-like-TD-B3LYP-smd-H2O-d3bj-aug-ccpVTZ-abs | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RB3LYP | |
| cml.method | TD-FC | |
| cml.basisset | AUG-CC-PVTZ | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -1275.3340373 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C15H18N4OS | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | DEA_tC_Tautomer_Comparison - DOI: 10.19061/iochem-bd-6-576 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478320
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