Code snippets
Referenced by:
Manuscript title: Cooperative Dinitrogen Activation: Identifying the Push-Pull Effects of Transition Metals and Lewis Acids in Molecular Orbital Diagrams
Journal: Eur. J. Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Martins, Frederico | - |
| dc.coverage.spatial | ES Girona | - |
| dc.date.accessioned | 2023-04-06T07:49:37Z | - |
| dc.date.available | 2023-11-20T11:52:53Z | - |
| dc.date.created | 2023-04-06T09:49:35.852+02:00 | - |
| dc.date.issued | 2023-04-06T09:49:35.852+02:00 | - |
| dc.identifier.uri | https://iochem.udg.edu:8443/browse/handle/100/4664 | - |
| dc.description | /users/fmartins/adducts | - |
| dc.publisher | UdG | - |
| dc.publisher | TUD | - |
| dc.relation | Original title: Cooperative Dinitrogen Activation: Identifying the Push-Pull Effects of Transition Metals and Lewis Acids in Molecular Orbital Diagrams DOI: 10.1002/ejic.202300268 Journal: Eur. J. Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-4-56 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/ejic.202300268 | * |
| dc.rights | CC BY 4.0 (c) UdG, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Cooperative effects | - |
| dc.subject | Lewis acids | - |
| dc.subject | Nitrogen activation | - |
| dc.subject | Transition metals | - |
| dc.subject | Molecular orbitals | - |
| dc.title | /adducts frq_opt_bf3_w_-1_1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-04-06T07:49:37Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.2 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -1 | en |
| cml.energy.value | -3574.03745019 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C32H44BClF3N2P4W | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | NitrogenAct_LA - DOI: 10.19061/iochem-bd-4-56 | |
Please use this identifier to cite or link to this item:
https://iochem.udg.edu/browse/handle/100/4664
Item files in Browse 
HTML5 resume (see conditions inside)