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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Mateo, Ana | - |
dc.date.accessioned | 2019-08-20T08:49:04Z | - |
dc.date.available | 2019-08-20T08:49:04Z | - |
dc.date.created | 2019-08-20T10:49:00.476+02:00 | - |
dc.date.issued | 2019-08-20T10:49:00.476+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/20749 | - |
dc.description | Opt&Freq | - |
dc.publisher | Institute of Chemical Research of Catalonia | - |
dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | TS3_bis | - |
dc.type | dataset | - |
dc.date.updated | 2019-08-20T08:49:04Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.01 | en |
cml.method | RwB97XD | en |
cml.basisset | LANL2DZ 6-311G** GEN | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.shelltype | Closed | en |
cml.charge | 0 | en |
cml.energy.value | -1616.44954509 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C15H29BNiO2P2 | en |
cml.calculationtype | Geometry optimization TS | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Favourable_Martin - DOI: 10.19061/iochem-bd-1-129 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/20749