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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-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 | 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 | 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-hydroxo-H2O2 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.89604460; Eh | |||
 | 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-triaqua_(AHprima) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1970.67191421; 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 |
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