Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ieritano, Christian | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-05-05T13:08:59Z | - |
dc.date.available | 2021-05-05T13:08:59Z | - |
dc.date.created | 2021-05-05T15:08:56.866+02:00 | - |
dc.date.issued | 2021-05-05T15:08:56.866+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197799 | - |
dc.description | pOEt_BP_2 | - |
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 | /Benzylpyridinium/DFT pOEt_BP_2 | - |
dc.type | dataset | - |
dc.date.updated | 2021-05-05T13:08:59Z | - |
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 | -672.91570112 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C14H16NO | en |
cml.calculationtype | Geometry optimization | 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/100/197799