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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_S1_opt | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d,p); 6-31g | -7216.75887992; Eh | |||
 | 16-Feb-2018 | VCo4_S1_freq | Poblet, Josep M. | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Structure | UB3LYP | - | -7216.75887995; Eh | |||
 | 18-Mar-2016 | APP1_iso116584 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77861309; Eh | |||
 | 18-Mar-2016 | APP1_iso103625 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.78559129; Eh | |||
 | 18-Mar-2016 | APP2_iso103054 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.74072567; Eh | |||
 | 18-Mar-2016 | APP3_103648 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.73850182; Eh | |||
 | 18-Mar-2016 | IPR_86 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.76455501; Eh | |||
 | 18-Mar-2016 | IPR_44 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.79038824; Eh | |||
 | 18-Mar-2016 | IPR_36 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.80487066; Eh | |||
 | 18-Mar-2016 | APP1_iso124451 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77686954; Eh |
Results 41-50 of 51 (Search time: 0.001 seconds).