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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 | - | - | |||
 | 20-Nov-2020 | Fe4-SK-O_-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -6999.75496445; Eh | |||
 | 20-Nov-2020 | GD3FeOHFe2FeOH_8_21freq | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.41245890; 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 | - | - | |||
 | 16-Feb-2018 | PCo4_S2_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.12012813; Eh |
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