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. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Apr-2022 | TShabst2-hom1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1218.07974824; Eh | ||||
1-Apr-2022 | TSred-i13-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1902.92340161; Eh | ||||
1-Apr-2022 | TSred-i7-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1573.85692085; Eh | ||||
1-Apr-2022 | TSred-i13-hom1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1547.23206746; Eh | ||||
1-Apr-2022 | TSred-i9-het | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1724.98797199; Eh | ||||
1-Apr-2022 | TShabst1-1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1326.99142046; Eh |
Results 61-66 of 66 (Search time: 0.003 seconds).
Discover
Subject
Program name
- 66 Gaussian