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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé Daura, Albert | - |
| dc.date.accessioned | 2025-05-06T18:35:54Z | - |
| dc.date.available | 2025-05-06T18:35:54Z | - |
| dc.date.created | 2025-05-06T20:35:52.338895+02:00 | - |
| dc.date.issued | 2025-05-06T20:35:52.338895+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/97338 | - |
| dc.description | add-preTS-2e_acetonitrile | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | co2 | - |
| dc.subject | cyclam | - |
| dc.subject | Zinc | - |
| dc.title | add-preTS-2e_acetonitrile | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-05-06T18:35:54Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ CC-PVDZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 1 | en |
| cml.energy.value | -1844.99284974 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H40N5O5Zn | 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: | Zn-cyclam-pyrene_eCO2RR - DOI: 10.19061/iochem-bd-1-365 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/97338
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