Browsing by Subject Epoxidation
Showing results 21 to 40 of 46
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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_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_O-transfer-CyH_dimer_Zr(OO)Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3867.99627137; 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_Oa-transfer-carvone_7-8 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GEN | -2357.14805484; Eh | |||
![]() | 28-Dec-2020 | TS_Oa-transfer-CyH_(TS-3B) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.09824905; Eh | |||
![]() | 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_Oa-transfer-CyH_protonated_(TS-2BH) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.55598544; 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_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_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 | |||
![]() | 21-Oct-2020 | TSald | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
![]() | 28-Dec-2020 | Zr(OH)(OH2) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | GENECP | -1893.76785259; Eh | |||
![]() | 28-Dec-2020 | Zr(OH)(OOH) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.88681940; Eh | |||
![]() | 28-Dec-2020 | Zr(OH)(OOH)_conformer2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.88319670; Eh | |||
![]() | 28-Dec-2020 | Zr(OOH)(OO)-diprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2043.99630787; Eh | |||
![]() | 28-Dec-2020 | Zr(OOH)2-protonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2044.01616410; Eh | |||
![]() | 28-Dec-2020 | Zr(OOH)2-protonated_conformer2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2044.01286905; Eh | |||
![]() | 28-Dec-2020 | Zr-hydroperoxo_(B) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.45551435; Eh | |||
![]() | 28-Dec-2020 | Zr-hydroxo-H2O2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.89604460; Eh |