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. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 3d_prima | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.484120523; Eh | ||||
26-Jan-2017 | TS1d-e | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1331.38744399; Eh | ||||
26-Jan-2017 | 2a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.847059045; Eh | ||||
17-Jan-2019 | /L3 1e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1445.96030917; Eh | ||||
17-Jan-2019 | /L3 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1369.97761975; 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 | ||||
26-Jan-2017 | 3a-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.803108262; 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 | /Rearrangement-Deproton-Oxidation 7 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -2083.5317044; Eh | ||||
11-Feb-2022 | TpBr3CuN_t_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1886.00803414; Eh |
Results 41-50 of 1287 (Search time: 0.003 seconds).
Discover
Subject
- 168 Homogeneous catalysis
- 106 Copper
- 104 Reaction mechanisms
- 90 DFT
- 74 Hydrogen transfer
- 74 Nitrene
- 74 Silicon
- 63 Halides
- 63 Nickel
- 63 Structure-activity relationships
- next >
Program name
- 1287 Gaussian
Calculation type