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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | G. Algarra, Andrés | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2020-03-22T17:47:02Z | - |
| dc.date.available | 2020-03-22T17:47:02Z | - |
| dc.date.created | 2020-03-22T18:47:00.018+01:00 | - |
| dc.date.issued | 2020-03-22T18:47:00.018+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194216 | - |
| dc.description | PhA | - |
| dc.publisher | Universitat de Barcelona | - |
| dc.publisher | Universidad de Cádiz | - |
| dc.publisher | Universitat Jaume I | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-34 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | DFT benchmarking | - |
| dc.subject | 3+2 cycloaddition | - |
| dc.subject | Cluster compounds | - |
| dc.subject | Alkynes | - |
| dc.title | /PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-03-22T17:47:02Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -308.026361387 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C8H6 | 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: | Mo3S4_benchmark_2020 - DOI: 10.19061/iochem-bd-6-34 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194216
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