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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 | - | - | ||||
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 | ||||
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 | ||||
14-May-2018 | /NbK-H TS_NbOOH-cyH_Oalpha_KH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
25-Jun-2018 | V-oxo_2e_sym_singlet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | lanl2dz; 6-31g(d,p) | -4815.66573557; Eh | ||||
14-May-2018 | /NbL Nb-oxo_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
14-May-2018 | /NbL TS1-activ_L | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - |
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