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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Sep-2021 | RhI-HCp-1e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.382494033; Eh | |||
![]() | 30-Sep-2021 | RhIII-H-1e | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.366686041; Eh | |||
![]() | 30-Sep-2021 | TS-CO2RR | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1183.87453906; Eh | |||
![]() | 30-Sep-2021 | RhI-HCp | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -995.280038639; Eh | |||
![]() | 9-Jan-2021 | Anti-4a-b_ | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
![]() | 9-Jan-2021 | Anti-4a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | 6-31G(D) | - | |||
![]() | 9-Jan-2021 | B-TS-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
![]() | 9-Jan-2021 | B_-TS-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
![]() | 9-Jan-2021 | P5-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
![]() | 9-Jan-2021 | n2-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - |
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- 159 Copper
- 14 CO2 hydrogenation
- 14 CO2 reduction
- 14 CO2RR
- 14 HER
- 14 hydrogen evolution
- 14 Ionic liquids