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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | Zr-peroxo_(C) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.45386417; 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 | dimer_Zr-(OH)2-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3634.68429422; Eh | |||
 | 28-Dec-2020 | Zr-OH_protonated_(AH) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1817.78159258; Eh | |||
 | 28-Dec-2020 | Zr-hydroxo_(A) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1817.32689078; 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 | dimer_Zr-(OO)(OH)-Zr_monoprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80517802; 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 | 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 41-50 of 73 (Search time: 0.0 seconds).