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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Dec-2020 | TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3944.43214264; Eh | |||
 | 28-Dec-2020 | TS_O-transfer-CyH_(TS-3C) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.07482410; Eh | |||
 | 28-Dec-2020 | TS_Oa-transfer-carvone_1-2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GEN | -2357.14385883; Eh | |||
 | 28-Dec-2020 | TS_Ob-transfer-CyH_dimer_Zr(OOH)(OH)Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3944.43121695; Eh | |||
 | 28-Dec-2020 | TS_Oa-transfer-CyOct | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2205.71625126; Eh | |||
 | 28-Dec-2020 | TS_H2O2-activ_(TS-1w) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2045.33326034; Eh | |||
 | 28-Dec-2020 | TS_H2O2-activ_(TS-1) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.88351325; Eh | |||
 | 28-Dec-2020 | TS_H-transfer_(TS-H) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GEN | -1892.43130806; Eh | |||
 | 28-Dec-2020 | TS_Ob-transfer-CyH_(TS-3Bbeta) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.07668228; Eh | |||
 | 28-Dec-2020 | TS_H-transfer_(TS-Hw) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.89267991; Eh |
Results 1-10 of 14 (Search time: 0.0 seconds).