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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Phung, Quan | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2024-01-08T07:11:36Z | - |
dc.date.available | 2024-05-17T13:55:00Z | - |
dc.date.created | 2024-01-08T08:11:34.079+01:00 | - |
dc.date.issued | 2024-01-08T08:11:34.079+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315334 | - |
dc.description | Optimization im3 | - |
dc.publisher | Nagoya University | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | im3 | - |
dc.type | dataset | - |
dc.date.updated | 2024-01-08T07:11:35Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 16 | en |
cml.program.other | ES64L-G16RevC.02 | en |
cml.method | UB3LYP | en |
cml.basisset | DEF2SVP | en |
cml.multiplicity | 1 | en |
cml.spintype | Unrestricted | en |
cml.charge | 0 | en |
cml.energy.value | -2466.42507295 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C36H35N2O3PS | en |
cml.calculationtype | Geometry optimization Minimum | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | en |
cml.numberofjobs | 2 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | cis-trans |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315334