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. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2019 | /L1 1a-2H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.77988544; Eh | ||||
17-Jan-2019 | /L4 1e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.48734005; Eh | ||||
17-Jan-2019 | /L1 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1179.85402703; Eh | ||||
17-Jan-2019 | /L4 L-OHadduct | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.46467945; Eh | ||||
17-Jan-2019 | /L4 1f | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.49757776; 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 | ||||
29-Sep-2017 | TSmajor_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -3541.77029945; Eh | ||||
29-Sep-2017 | 2_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -2010.47528719; 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 | ||||
29-Sep-2017 | 6major_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3868.88823647; Eh |
Results 31-40 of 679 (Search time: 0.003 seconds).
Discover
Subject
- 466 Reaction mechanisms
- 318 Halides
- 318 Nickel
- 182 Cross-coupling
- 156 Oxidation
- 136 Structure-activity relationships
- 120 Copper
- 120 Hydrogen transfer
- 120 Nitrene
- 120 Silicon
- next >
Calculation type