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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | Me2PhSiH_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -601.769459; Eh | ||||
11-Feb-2022 | HNSi_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4070494; Eh | ||||
11-Feb-2022 | HNSi_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4103607; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3tame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1938.39657373; Eh | ||||
11-Feb-2022 | TpBr3Cu_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696242; Eh | ||||
11-Feb-2022 | TpBr3Cu_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696124; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3rhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2213.63144080; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2340.73580107; Eh | ||||
24-Jan-2019 | Ni-cod2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -793.6694311; Eh | ||||
24-Jan-2019 | _Ru(bpy)3_2+_singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1580.4263952; Eh |
Results 1-10 of 3986 (Search time: 0.002 seconds).