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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kuniyil, Rositha | - |
| dc.date.accessioned | 2018-01-29T09:54:45Z | - |
| dc.date.available | 2018-05-08T15:26:17Z | - |
| dc.date.created | 2018-01-29T10:54:44.224+01:00 | - |
| dc.date.issued | 2018-01-29T10:54:44.224+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/8594 | - |
| dc.description | Transition State | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | t_2a-2´_nap | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-01-29T09:54:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RB97D | en |
| cml.basisset | 6-31g(d) | en |
| cml.basisset | SDD | en |
| cml.multiplicity | 1 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 0 | en |
| cml.energy.value | -3077.72231883 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C51H40O4P2Pd | 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: | A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation - DOI: 10.19061/iochem-bd-1-62 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/8594
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