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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | TSHTDMF | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -249.493904735; Eh | ||||
18-Oct-2022 | /M06_calculations TS4 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2438.31386946; Eh | ||||
18-Oct-2022 | /M06_calculations TS2 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -1990.99294545; Eh | ||||
18-Oct-2022 | /M06_calculations TS3 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -1991.00529699; Eh | ||||
18-Oct-2022 | /M06_calculations TS1 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -3026.69158134; Eh | ||||
18-Oct-2022 | /M06_calculations TS13 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -3474.02212030; Eh | ||||
18-Oct-2022 | /M06_calculations TS15 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2721.88255659; Eh | ||||
18-Oct-2022 | /M06_calculations TS14 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2929.06837412; Eh | ||||
18-Oct-2022 | /M06_calculations TS8a3 | Xu, Jihong | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | GENECP | -2721.88694641; Eh |
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