ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jesus, Jover | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-10-24T14:55:49Z | - |
| dc.date.available | 2024-10-24T14:55:49Z | - |
| dc.date.created | 2024-10-24T16:55:46.5376+02:00 | - |
| dc.date.issued | 2024-10-24T16:55:46.5376+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/329784 | - |
| dc.description | I0 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Cross-coupling | - |
| dc.subject | Nickel | - |
| dc.title | /C_S I0 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-10-24T14:55:48Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -3523.54566077 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C34H60NiP2 | 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: | Ni_cat_C-chalcogen_coupling | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/329784
Item files in Browse 
HTML5 resume (see conditions inside)