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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2019 | /L4 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45242680; Eh | ||||
17-Jan-2019 | /L4 TS_1c-f | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45641570; Eh | ||||
17-Jan-2019 | /L3 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1445.92194095; Eh | ||||
26-Jan-2017 | TS3c-d_prima | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -842.443092692; Eh | ||||
26-Jan-2017 | TS3c-d | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -918.408317249; Eh | ||||
17-Jan-2019 | /L2 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1410.03010161; Eh | ||||
26-Jan-2017 | TS1d-e | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1331.38744399; 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) TS1-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2233.80215972; Eh | ||||
19-Jul-2017 | /Hydrogen_substituent_(R=H) TS0-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ; 6-31G(d) | -2194.42329742; Eh |
Results 1-10 of 71 (Search time: 0.002 seconds).