ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fjermestad, Torstein | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-08-27T20:02:39Z | - |
| dc.date.available | 2024-11-25T13:31:15Z | - |
| dc.date.created | 2024-08-27T22:02:35.691249+02:00 | - |
| dc.date.issued | 2024-08-27T22:02:35.691249+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328106 | - |
| dc.description | M-15. Double zeta basis set | - |
| dc.publisher | Department of Chemistry, University of Bergen | - |
| dc.publisher | Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | M-15_DZ | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-27T20:02:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | 6-31+G(D) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -1 | en |
| cml.energy.value | -4012.70666485 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C50H74Cl3HfN2O7 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | 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/100/328106
Item files in Browse 
HTML5 resume (see conditions inside)