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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-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 | dimer_Zr-(OOH)(OH)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80230067; 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 | TS_O-transfer-CyH_dimer_Zr(OO)Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3867.99627137; Eh | ||||
28-Dec-2020 | TS_Oa-transfer-CyH_(TS-3B) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.09824905; 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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- 35 Epoxidation