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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rabbani, S M Gulam | |
| dc.date.accessioned | 2026-01-29T02:20:30Z | - |
| dc.date.available | 2026-01-29T03:19:35.01502+01:00 | |
| dc.date.available | 2026-01-29T02:20:30Z | - |
| dc.date.created | 2026-01-29T03:19:35.01502+01:00 | |
| dc.date.issued | 2026-01-29T03:19:35.01502+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/485151 | - |
| dc.description.abstract | Transition state | |
| dc.publisher | The Ohio State University | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-616 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /CO2_hydrogenation_pathway TS6c | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | RM06L | |
| cml.basisset | DEF2TZVP | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | -2 | |
| cml.energy.value | -2152.10497010 | |
| cml.energy.units | Eh | |
| cml.formula.generic | CH6Mo6O21Pt | |
| cml.calculationtype | Geometry optimization TS | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | H2-reduced_POM_catalyze_hydrogenation_of_CO2_to_methanol - DOI: 10.19061/iochem-bd-6-616 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/485151
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