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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2022 | /pre-catalysts cat-6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.62837899; Eh | |||
 | 14-Sep-2022 | /pre-catalysts cat-7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.59667250; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1348.38872323; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1119.23294145; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSd | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1681.52939476; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1118.75137696; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1347.90778363; Eh | |||
 | 21-Feb-2022 | /hydrides Co-hydride_1u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.65126085; Eh | |||
 | 21-Feb-2022 | /hydrides Co-hydride_3u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.64890302; Eh | |||
 | 13-Jun-2022 | /Electronic_structure/DFs COF-Co_doublet_B3LYP | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2SVP GEN | -2528.85526859; Eh |
Results 1-10 of 12 (Search time: 0.001 seconds).
Discover
Program name
- 12 Gaussian