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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nicolaou, Michael | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-09-14T14:26:38Z | - |
| dc.date.available | 2023-09-14T14:26:38Z | - |
| dc.date.created | 2023-09-14T16:26:36.145+02:00 | - |
| dc.date.issued | 2023-09-14T16:26:36.145+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/308194 | - |
| dc.description | Bond vibrational frequency (IR, Raman) calculation of optimised Vanillin structure using wB97X-D/6-311++G(2d,2p), no solvation. | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-283 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Vanillin_benchmark Vanillin_(freq)_-_wB97X-D_6-311++G(2d,2p)_-_No_solvation | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-09-14T14:26:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-311++G(2D,2P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -535.310097609 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H8O3 | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Vanillin_benchmark - DOI: 10.19061/iochem-bd-6-283 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/308194
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