ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ahmed, Yusef | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-11-22T01:33:29Z | - |
| dc.date.available | 2022-11-22T01:33:29Z | - |
| dc.date.created | 2022-11-22T02:33:27.115+01:00 | - |
| dc.date.issued | 2022-11-22T02:33:27.115+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/251208 | - |
| dc.description | DMA_C2-C6_3.5_reactant_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT | - |
| 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 | DMA_C2-C6_3_5_reactant_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOI | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-22T01:33:29Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | DLPNO-CCSD(T) | en |
| cml.basisset | def2-QZVPP | en |
| cml.basisset | def2-QZVPP/C | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1754.41070795 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H25Cl2N3Pd | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | 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/100/251208
Item files in Browse 
HTML5 resume (see conditions inside)