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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
| 1-Apr-2022 | TSsrt-het2a1a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -652.482937992; Eh | |||
| 1-Apr-2022 | TSsrt-het1a2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -652.445063143; Eh |
Results 1-10 of 24 (Search time: 0.002 seconds).