Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mason, Alex | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-10-17T17:11:16Z | - |
| dc.date.available | 2022-10-17T17:11:16Z | - |
| dc.date.created | 2022-10-17T19:11:12.982+02:00 | - |
| dc.date.issued | 2022-10-17T19:11:12.982+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/248614 | - |
| dc.description | Geometry optimization and frequency analysis | - |
| dc.publisher | Northwestern University | - |
| dc.publisher | Universita di Roma, La Sapienza | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-182 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Hydrogenolysis | - |
| dc.subject | Heterogeneous catalysis | - |
| dc.title | Propane | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-10-17T17:11:16Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-311G(D,P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -119.180682300 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C3H8 | 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: | Organo-Zirconium_alkane_hydrogenolysis - DOI: 10.19061/iochem-bd-6-182 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/248614
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