ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ieritano, Christian | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-05-05T13:12:17Z | - |
| dc.date.available | 2021-05-05T13:12:17Z | - |
| dc.date.created | 2021-05-05T15:12:13.021+02:00 | - |
| dc.date.issued | 2021-05-05T15:12:13.021+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197850 | - |
| dc.description | DFT optimization and frequency calculation of benzyl alcohol at the wB97X-D3/def2-TZVPP level of theory | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Alcohols Benzyl_Alcohol_DFT | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-05-05T13:12:17Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | en |
| cml.program.other | RELEASE | en |
| cml.basisset | def2-TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -345.92025710 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H7O | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Benzylpyridinium_Thermometer_Ion_Fragmentation - DOI: 10.19061/iochem-bd-6-88 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/197850
Item files in Browse 
HTML5 resume (see conditions inside)