Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kiriakidi, Sofia | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2023-01-16T13:17:09Z | - |
dc.date.available | 2023-01-16T13:17:09Z | - |
dc.date.created | 2023-01-16T14:17:06.103+01:00 | - |
dc.date.issued | 2023-01-16T14:17:06.103+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/256546 | - |
dc.description | nitrobenzyl | - |
dc.publisher | Universidade de Vigo | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-198 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Molybdenum | - |
dc.subject | Homogeneous catalysis | - |
dc.subject | Biomass | - |
dc.subject | Density functional calculations | - |
dc.title | nitrobenzyl | - |
dc.type | dataset | - |
dc.date.updated | 2023-01-16T13:17:09Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.01 | en |
cml.method | UB3PW91 | en |
cml.basisset | DEF2SVP | en |
cml.multiplicity | 1 | en |
cml.spintype | Unrestricted | en |
cml.charge | 0 | en |
cml.energy.value | -361.1380361 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C6H5NO | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 5 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Dioxomolybdenum_catalyzed_nitrobenzyl_to_aniline_mechanism - DOI: 10.19061/iochem-bd-6-198 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/256546