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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Feb-2017 | C_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -1352.98288875; Eh | ||||
24-Jan-2019 | _Ru(bpy)3_+_doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1580.5329033; Eh | ||||
11-Feb-2022 | TpBr3CuN_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -26380.063254; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 14 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2083.6668938; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 5 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2095.7309173; Eh | ||||
24-Jan-2019 | Aryl_radical | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -439.7274623; Eh | ||||
24-Jan-2019 | 1-octene | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -314.5914494; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3pdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2193.13250564; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 7 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2083.5317044; Eh | ||||
24-Jan-2019 | /Rearrangement-Deproton-Oxidation 6 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2083.692716; Eh |
Results 81-90 of 5658 (Search time: 0.005 seconds).
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Subject
- 570 Homogeneous catalysis
- 461 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 250 Copper
- 193 Oxidation
- 182 Cross-coupling
- 180 Density functional calculations
- 156 Palladium
- 136 Structure-activity relationships
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- 5655 Gaussian