Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-06-09T05:44:58Z | - |
| dc.date.available | 2023-06-09T05:44:58Z | - |
| dc.date.created | 2023-06-09T07:44:55.42+02:00 | - |
| dc.date.issued | 2023-06-09T07:44:55.42+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/302104 | - |
| dc.description | AuClIPr+propyne_opt+freq_dcm | - |
| dc.publisher | University of Strathclyde | - |
| dc.relation | Journal: ACS Catal. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-251 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Perfluorinated solvents | - |
| dc.subject | Gold | - |
| dc.subject | Solvent effects | - |
| dc.subject | Homogeneous catalysis | - |
| dc.title | /DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_dcm | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-06-09T05:44:58Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RMN15 | en |
| cml.basisset | 6-31+G(D,P) SDD GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1870.86631188 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C30H40ClAuN2 | 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: | HFIP_activation_paper - DOI: 10.19061/iochem-bd-6-251 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/302104
Item files in Browse 
HTML5 resume (see conditions inside)