Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ahmed, Yusef | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-11-22T01:28:52Z | - |
| dc.date.available | 2022-11-22T01:28:52Z | - |
| dc.date.created | 2022-11-22T02:28:45.76+01:00 | - |
| dc.date.issued | 2022-11-22T02:28:45.76+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251141 | - |
| dc.description | NH2_C4_35_TS1_MN15_def2-SVP | - |
| dc.publisher | University of California, Davis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-191 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | NH2_C4_35_TS1_MN15_def2-SVP | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-22T01:28:51Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RMN15 | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1546.62955837 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H16Cl2N2Pd | 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: | periselectivity - DOI: 10.19061/iochem-bd-6-191 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/251141
Item files in Browse 
HTML5 resume (see conditions inside)