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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nelson, David | |
| dc.date.accessioned | 2025-06-23T10:18:21Z | - |
| dc.date.available | 2025-06-23T12:13:47.67737+02:00 | |
| dc.date.available | 2025-06-23T10:18:21Z | - |
| dc.date.created | 2025-06-23T12:13:47.67737+02:00 | |
| dc.date.issued | 2025-06-23T12:13:47.67737+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/451918 | - |
| dc.description.abstract | [Ir(H)2(PhAc)(IMes)(PPh3)] rotation TS SP M06-L/def2-QZVP SMD(chloroform) | |
| 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 | /CHCl3/PhAc/IrH2PhAcIMesPPh3_rotTS IrH2PhAcIMesPPh3_rotTS_sp | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RM06L | |
| cml.basisset | DEF2QZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 1 | |
| cml.energy.value | -2451.6486613 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C47H49IrN2OP | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| 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/100/451918
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