Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
3-Feb-2017 | F_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.85589687; Eh | ||||
3-Feb-2017 | D_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.88215506; Eh | ||||
3-Feb-2017 | TS3_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.82808174; Eh | ||||
3-Feb-2017 | Water_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -76.4253004768; Eh | ||||
3-Feb-2017 | C_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1352.92390868; Eh | ||||
3-Feb-2017 | Water_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -76.4207896597; Eh | ||||
24-Jan-2019 | /Reductive_Elimination 8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1644.3236948; Eh | ||||
3-Feb-2017 | TS2_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.78699666; Eh | ||||
3-Feb-2017 | TS1_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -1968.79114978; Eh |
Results 61-70 of 5658 (Search time: 0.003 seconds).
Discover
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
- next >
Program name
- 5655 Gaussian