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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Apr-2017 | /B3LYP-D3 2Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.85130599; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.26717345; Eh | |||
![]() | 18-Apr-2017 | /B3LYP adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1056.14943309; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2317.23678922; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1856.06191934; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.059741376; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2018.34444612; Eh | |||
![]() | 18-Apr-2017 | /B3LYP phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -461.167090441; Eh | |||
![]() | 18-Apr-2017 | /B3LYP Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -162.186364377; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.61447626; Eh |
Results 1-10 of 126 (Search time: 0.001 seconds).
Discover
Subject
- 126 Nickel
- 68 Aryl
- 68 borilation
- 68 Cross-coupling
- 68 Reaction mechanisms
- 58 Aryl Halides
- 58 Borylation
- 58 Copper
- 58 Homogeneous catalysis