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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | /Isomerisation TS4_Iso | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.31792938; Eh | ||||
24-Jul-2023 | /C-H_activation TS1 | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.51746196; Eh | ||||
24-Jul-2023 | /C-H_activation TS2 | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.51293984; Eh | ||||
24-Jul-2023 | /Isomerisation TS2_Iso | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.34262315; Eh | ||||
24-Jul-2023 | /Isomerisation TS3_Iso | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.38501213; Eh | ||||
24-Jul-2023 | /Isomerisation TS1_Iso | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.33865845; Eh | ||||
24-Jul-2023 | /C-H_activation TS3 | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.52444369; Eh | ||||
24-Jul-2023 | /C-H_activation TS4 | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.51324728; Eh | ||||
6-Dec-2023 | /opt TS2 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.51293984; Eh | ||||
6-Dec-2023 | /opt TS3 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.52444369; Eh |
Results 1-10 of 24 (Search time: 0.001 seconds).