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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_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 | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SIII_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85950655; Eh | |||
 | 12-Sep-2017 | /Gaussian09_calculations/opt SI_raman | Roser, Morales | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | UBP86 | 6-31g(d,p); SDD | -4002.85874846; Eh | |||
 | 28-Dec-2020 | dimer_Zr-(OOH)(OH)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80230067; Eh | |||
 | 27-May-2024 | SbW9_TS-Ole | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | GENECP | - |
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