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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mao, Yu | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-24T22:53:27Z | - |
| dc.date.available | 2025-03-24T22:53:27Z | - |
| dc.date.created | 2025-03-24T23:53:24.470264+01:00 | - |
| dc.date.issued | 2025-03-24T23:53:24.470264+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/413703 | - |
| dc.description | CO2 | - |
| dc.publisher | University of Auckland | - |
| dc.publisher | RMIT University | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | CO2_with_IR_vib | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-24T22:53:27Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2TZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -188.667242105 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | CO2 | 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: | Carbamate | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/413703
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