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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2018 | /NbL TS2-activ_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbL Nb_OH_OOH_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 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 | |||
 | 25-Jun-2018 | V-oxo_1e_distorted | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59944698; Eh | |||
 | 25-Jun-2018 | V-thf_singlet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4972.67104524; Eh | |||
 | 25-Jun-2018 | V-oxo_2e_dist_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.68408576; Eh | |||
 | 14-May-2018 | /NbL-H TS-activ_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbL-H NbOH_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 25-Jun-2018 | V-oxo_fully-ox | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4815.48384800; Eh | |||
 | 25-Jun-2018 | V-oxo_1e_sym | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.59005707; Eh |
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- 57 Polyoxometalates
- 46 Epoxidation
- 37 Zirconium
- 11 Dehydrogenation
- 11 Peroxides
- 11 Titanium
- 9 Vanadium