Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | TS-HER | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1148.62942889; Eh | ||||
30-Sep-2021 | RhI-HCp_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1339.82312061; Eh | ||||
30-Sep-2021 | RhI-HCp-1e_EMIM | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | GENECP | - | ||||
9-Jan-2021 | Syn-4a | 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 | 3a | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
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_-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | P7-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - |
Results 21-30 of 348 (Search time: 0.001 seconds).
Discover
Subject
- 175 C-H activation
- 159 Copper
- 92 C-C activation
- 83 Carbenes
- 79 Lactones
- 14 CO2 hydrogenation
- 14 CO2 reduction
- 14 CO2RR
- 14 HER
- 14 hydrogen evolution
- next >
Calculation type