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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Dec-2020 | Zr-peroxo-diprotonated_(CH) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.90183064; 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 | 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 | 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 |
Results 11-20 of 35 (Search time: 0.0 seconds).