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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Apr-2017 | ts_8a-9a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | - | -1234.63560200; Eh | ||||
26-Apr-2017 | ts_2b-3´b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -1971.94892191; Eh | ||||
26-Apr-2017 | ts_7b-8b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -2268.15969311; Eh | ||||
26-Apr-2017 | ts_2a-3´a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -1455.21636131; Eh | ||||
26-Apr-2017 | ts_7a-8a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | - | -1234.66895672; Eh | ||||
26-Apr-2017 | ts_3a-4a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -946.177445572; Eh | ||||
26-Apr-2017 | ts_1b-2b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d); LANL2DZ | -1971.96726912; Eh | ||||
18-Jul-2018 | TS2_P0methane | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4568.94290862; Eh | ||||
18-Jul-2018 | P2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4647.51422901; Eh | ||||
18-Jul-2018 | P6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g*; lanl2dz | -4686.80160107; Eh |
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