Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Guo, Wentao | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-03-28T04:17:46Z | - |
| dc.date.available | 2024-04-24T19:26:06Z | - |
| dc.date.created | 2024-03-28T05:17:44.197+01:00 | - |
| dc.date.issued | 2024-03-28T05:17:44.197+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/319917 | - |
| dc.description | - | |
| dc.publisher | University of California, Davis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-347 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Radical reactions | - |
| dc.title | /benchmark TS1_mpw1pw91 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-03-28T04:17:46Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UmPW1PW91 | en |
| cml.basisset | 6-31G(D,P) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -772.569484865 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H21O2 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | heavytunnel - DOI: 10.19061/iochem-bd-6-347 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/319917
Item files in Browse 
HTML5 resume (see conditions inside)