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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2020 | /PaperStructures/TS TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -559.563968031; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -559.581410801; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -636.091079011; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -636.067008258; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -773.519736497; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -712.579697000; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -773.501454343; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -712.566653188; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -850.013761948; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum Benzaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -345.7069744; Eh |
Results 31-40 of 98 (Search time: 0.001 seconds).