Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Stanczak, Agnieszka | - |
| dc.coverage.spatial | ES Girona Girona | - |
| dc.date.accessioned | 2019-03-04T21:18:45Z | - |
| dc.date.available | 2019-03-04T21:18:45Z | - |
| dc.date.created | 2019-03-04T22:18:43.302+01:00 | - |
| dc.date.issued | 2019-03-04T22:18:43.302+01:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/532 | - |
| dc.description | TS for O-O homolysis (TS2_Cl_homo) in basis set 2 | - |
| dc.publisher | UdG | - |
| dc.rights | CC BY 4.0 (c) UdG, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TS2_Cl_homo_B3LYP_BS2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-03-04T21:18:44Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevC.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G | en |
| cml.basisset | 6-311G* | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3372.91977753 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C45H36Cl2CuN4O4 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cu_enolate_benchmark | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/532
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