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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pearce, Harrison | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-04-17T22:15:02Z | - |
| dc.date.available | 2024-04-17T22:15:02Z | - |
| dc.date.created | 2024-04-18T00:15:00.75+02:00 | - |
| dc.date.issued | 2024-04-18T00:15:00.75+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320116 | - |
| dc.description | Adenine molecule. TD-B3LYP/aug-cc-pVDZ+SMD=dioxane+GD3BJ single point calculation. Geometry at B3LYP/cc-pVDZ+SMD=dioxane. | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | San Diego State University | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-353 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | adenine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-04-17T22:15:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | CC-PVDZ AUG-CC-PVDZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -467.4338502 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C5H5N5 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | TD-DFT_Nucleobases_and_nucleobase_analogues - DOI: 10.19061/iochem-bd-6-353 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320116
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