Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Apr-2019 | /Catalytic_cycle_2 T4Syn_Re_Down_Cis_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1818.81027401; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T6Anti_Si_Up_Trans_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -2278.27843489; Eh | ||||
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 |
Results 101-110 of 126 (Search time: 0.002 seconds).
Discover
Subject
Program name
- 126 Gaussian