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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fjermestad, Torstein | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-08-12T10:34:40Z | - |
| dc.date.available | 2024-11-25T13:31:21Z | - |
| dc.date.created | 2024-08-12T12:34:38.150988+02:00 | - |
| dc.date.issued | 2024-08-12T12:34:38.150988+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/327941 | - |
| dc.description | PPN-Cl. Triple zeta basis set. Solvent: 2-butanol | - |
| dc.publisher | Department of Chemistry, University of Bergen | - |
| dc.publisher | Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-396 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | PPN-Cl-TZ-2-butanol | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-12T10:34:40Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | 6-311+G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2585.8943556 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C36H30ClNP2 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Hf_co_polymerization_pub - DOI: 10.19061/iochem-bd-6-396 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/327941
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