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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Prasad, Supreeth | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2022-06-17T17:02:11Z | - |
dc.date.available | 2022-06-17T17:02:11Z | - |
dc.date.created | 2022-06-17T19:02:06.306+02:00 | - |
dc.date.issued | 2022-06-17T19:02:06.306+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216324 | - |
dc.description | IM5_truncated-decarbonylation-TS | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-143 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | IM5_truncated-decarbonylation-TS | - |
dc.type | dataset | - |
dc.date.updated | 2022-06-17T17:02:10Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevA.03 | en |
cml.method | RB3LYP | en |
cml.basisset | DEF2SVP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | 1 | en |
cml.energy.value | -2742.27981033 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C22H27CoNO6 | en |
cml.calculationtype | Geometry optimization TS | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Ipso_C-C_bond_functionalisation - DOI: 10.19061/iochem-bd-6-143 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216324