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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | |
| dc.date.accessioned | 2025-06-23T10:15:19Z | - |
| dc.date.available | 2025-06-23T12:14:12.014844+02:00 | |
| dc.date.available | 2025-06-23T10:15:19Z | - |
| dc.date.created | 2025-06-23T12:14:12.014844+02:00 | |
| dc.date.issued | 2025-06-23T12:14:12.014844+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/451734 | - |
| dc.description.abstract | [Ir(H)(H2)(PhCO2Me)(IMes)(PPh3)] OPT M06-L/6-311G(d,p) | |
| dc.publisher | University of Strathclyde | |
| dc.relation | Journal: Chemical Science Chem. Sci. | |
| dc.relation.ispartof | Chemical Science | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-541 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Iridium | |
| dc.subject | Isotopic labeling | |
| dc.subject | C-H activation | |
| dc.subject | Homogeneous catalysis | |
| dc.subject | Structure-activity relationships | |
| dc.title | /DCM/PhCO2Me/IrHH2PhCO2MeIMesPPh3 IrHH2PhCO2MeIMesPPh3 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM06L | |
| cml.basisset | 6-311G(D,P) SDD GENECP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 1 | |
| cml.energy.value | -2526.41204623 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C47H49IrN2O2P | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | HIE_isotopes - DOI: 10.19061/iochem-bd-6-541 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/451734
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