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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jul-2020 | I1t_a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8107260; Eh | ||||
16-Sep-2022 | /Cl_system TS45-Cl-oss-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.68464583; Eh | ||||
16-Sep-2022 | /Cationic_system TS45-+-oss-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.30832395; Eh | ||||
16-Sep-2022 | /Cl_system TS45-Cl-t-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3529.68868397; Eh | ||||
16-Sep-2022 | /Cationic_system TS45-+-t-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.31036871; 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 |
Results 41-50 of 71 (Search time: 0.002 seconds).