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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
11-Oct-2023 | Zr6-S | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4483.49127885; 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 | ||||
11-Oct-2023 | Zr-Cl2-OH | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4092.13299451; Eh | ||||
11-Oct-2023 | Zr-(OH)3_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3324.3921983; Eh | ||||
11-Oct-2023 | Zr6-Cl3-OH_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4477.1478733; Eh | ||||
11-Oct-2023 | Zr-(OH)4_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3323.9340236; Eh |
Results 81-90 of 124 (Search time: 0.0 seconds).
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- 52 Polyoxometalates
- 47 Epoxidation
- 44 Hydrolysis
- 44 phosphoester
- 44 Zr
- 44 Zr-oxo clusters
- 37 Zirconium
- 12 Alkenes
- 12 Titanium
- 4 CO2
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