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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Oct-2018 | V-oxo_1e_distorted_re-opt | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59945169; Eh | |||
 | 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 | 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 | 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 | |||
 | 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 | 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(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-peroxo_(C) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1892.45386417; Eh |
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