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. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jul-2017 | /Methyl_substituent_(R=Me) I9-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.82264766; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I6-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85204627; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS0-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2233.75023057; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) I5-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80654139; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS7-2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80774099; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS9-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.84245870; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS1-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2233.80215972; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS3-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.81243236; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS6-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83977928; Eh | ||||
19-Jul-2017 | /Methyl_substituent_(R=Me) TS7-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80726212; Eh |
Results 11-20 of 207 (Search time: 0.001 seconds).
Discover
Calculation type