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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Feb-2018 | PCo4_S4_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7161.30688443; Eh | ||||
20-Nov-2020 | bs1Fe-OH_-5_6 | Besora, Maria | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3888.39010681; Eh | ||||
20-Nov-2020 | bs1Fe-O_-5_5 | Besora, Maria | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3887.71527097; Eh | ||||
20-Nov-2020 | bs1Fe-OH2_-4_6 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3888.83701969; Eh | ||||
16-Feb-2018 | PCo4_S1_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.79384448; Eh | ||||
16-Feb-2018 | VCo4_S4_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7291.27296114; Eh | ||||
16-Feb-2018 | VCo4_S1prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7217.23402842; Eh | ||||
16-Feb-2018 | VCo4_TS_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7292.49247858; Eh | ||||
16-Feb-2018 | PCo4_S0_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7087.46610517; Eh | ||||
16-Feb-2018 | VCo4_S1_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7216.75887995; Eh |
Results 11-20 of 20 (Search time: 0.0 seconds).