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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jun-2018 | TS07-08F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.56202517; Eh | ||||
4-Jun-2018 | TS20-21DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2255.92695277; Eh | ||||
4-Jun-2018 | TS15-16DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1855.19511803; Eh | ||||
4-Jun-2018 | TS14-02DMF | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1855.18795362; Eh | ||||
4-Jun-2018 | TS15-16F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2007.54779297; Eh | ||||
4-Jun-2018 | TS16-02F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -1893.07106052; Eh | ||||
4-Jun-2018 | TSHTF | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -401.815075456; Eh | ||||
4-Jun-2018 | TSHTDMF | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -249.493904735; Eh | ||||
4-Jun-2018 | TS02-03 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2006.36996758; Eh | ||||
4-Jun-2018 | TS13-01F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -2008.72489002; Eh |
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