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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-OOH_protonated_(BH) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.90988545; 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_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 | dimer_Zr-(OO)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3633.36405647; 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 | 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 | 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 | adduct_Zr-OH-HP-H2O | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2045.34378599; Eh | ||||
28-Dec-2020 | adduct_Zr-OOH-H2O | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.90521632; Eh | ||||
28-Dec-2020 | dimer_Zr-(OO)2-Zr_diprotonated | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3784.92140406; Eh |
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