Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sanjosé-Orduna, Jesus | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2022-08-09T09:47:55Z | - |
dc.date.available | 2022-08-09T09:47:55Z | - |
dc.date.created | 2022-08-09T11:47:53.044+02:00 | - |
dc.date.issued | 2022-08-09T11:47:53.044+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216874 | - |
dc.description | Geom Opt, BS1, Protonated Benzophenone | - |
dc.publisher | University of Amsterdam | - |
dc.publisher | Van't Hoff Institute for Molecular Sciences (HIMS) | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-156 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Photochemistry | - |
dc.subject | Alkylation | - |
dc.subject | C-H activation | - |
dc.subject | Nitrogen heterocycles | - |
dc.subject | Minisci reaction | - |
dc.title | BP1-H | - |
dc.type | dataset | - |
dc.date.updated | 2022-08-09T09:47:55Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.01 | en |
cml.method | UwB97XD | en |
cml.basisset | 6-31+G(D,P) | en |
cml.multiplicity | 2 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 0 | en |
cml.energy.value | -577.045114959 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C13H11O | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | MinisciBP1 - DOI: 10.19061/iochem-bd-6-156 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216874