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Manuscript title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S
Journal: Int. J. Quantum Chem
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Semenov, Valentin | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-01-20T05:53:00Z | - |
| dc.date.available | 2021-01-20T05:53:00Z | - |
| dc.date.created | 2021-01-20T06:52:56.229+01:00 | - |
| dc.date.issued | 2021-01-20T06:52:56.229+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195342 | - |
| dc.description | optimization | - |
| dc.publisher | Irkutsk Institute of Chemistry SB RAS | - |
| dc.relation | Original title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S Journal: Int. J. Quantum Chem | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-74 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Quinine | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-01-20T05:53:00Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | IA32W-G09RevA.02 | en |
| cml.method | RM062X | en |
| cml.basisset | CC-PVQZ AUG-CC-PVQZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1036.51136628 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H24N2O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S - DOI: 10.19061/iochem-bd-6-74 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/195342
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