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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nicolaou, Michael | |
| dc.date.accessioned | 2025-10-09T19:49:26Z | - |
| dc.date.available | 2025-10-09T21:48:04.035408+02:00 | |
| dc.date.available | 2025-10-09T19:49:26Z | - |
| dc.date.created | 2025-10-09T21:48:04.035408+02:00 | |
| dc.date.issued | 2025-10-09T21:48:04.035408+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/479320 | - |
| dc.description.abstract | Bond vibrational frequency (IR, Raman) and normal mode analysis calculation of optimised syringaldehyde structure using PBE0/6-311++G(2d,2p), no solvation. | |
| dc.publisher | University of Glasgow | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Vibrational_frequencies Syringaldehyde_(raman,_internal)_PBE0_6-311++G(2d,2p)_-_No_solva | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RPBE1PBE | |
| cml.basisset | 6-311++G(2D,2P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -649.312497582 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C9H10O4 | |
| cml.calculationtype | Single point Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| 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/100/479320
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