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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jul-2020 | TS6t | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10894.1303108; Eh | ||||
7-Jul-2020 | TS7s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -10894.2308521; Eh | ||||
7-Jul-2020 | HTS1c | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -9867.36990472; Eh | ||||
7-Jul-2020 | HTS1a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -9867.36746667; Eh | ||||
7-Jul-2020 | TS1b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8049672; Eh | ||||
7-Jul-2020 | TS1a | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.7996119; Eh | ||||
7-Jul-2020 | TS3s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -10019.8890210; Eh | ||||
7-Jul-2020 | TS4s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -10019.8953415; Eh | ||||
7-Jul-2020 | TS1c | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10019.8133457; Eh | ||||
7-Jul-2020 | TS2s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -10019.8929556; Eh |
Results 1-10 of 12 (Search time: 0.001 seconds).