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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2018 | VCo4_S3prime_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7292.52608941; Eh | |||
 | 16-Feb-2018 | PCo4_S2_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7086.12012813; Eh | |||
 | 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 |
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