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. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Apr-2021 | /Diels_Alder ts-h9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -919.068048460; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-dma9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -999.889152451; Eh | ||||
1-Apr-2022 | TSred-i9-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1902.83130297; Eh | ||||
1-Apr-2022 | TSred-i7-hom1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1218.14905895; Eh | ||||
1-Apr-2022 | TSred-i8-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1562.28003119; Eh | ||||
1-Apr-2022 | TSred-i13-het | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1725.08128642; Eh | ||||
1-Apr-2022 | TShabst1-2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1504.86623560; Eh | ||||
1-Apr-2022 | TSoxad1-CNpy-1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) GENECP | -1326.97525967; Eh | ||||
1-Apr-2022 | TSred-i9-hom1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1547.12993880; Eh | ||||
1-Apr-2022 | TSred-i7-het | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1396.01184738; Eh |
Results 41-50 of 66 (Search time: 0.002 seconds).
Discover
Subject
Program name
- 66 Gaussian