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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I9-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93834582; Eh | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations/MECP1-SP-H MECP1-s-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92135467; 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 | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me) I11-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.85204465; Eh | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H) I4-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48120589; Eh | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I3-2-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91614193; 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 |
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- 320 Homogeneous catalysis
- 279 Nickel
- 246 Reaction mechanisms
- 126 Boranes
- 98 Imine Condensation
- 96 Borylation
- 91 Carbenes
- 91 Cycloaddition
- 80 Benzofuran
- 80 Diboron activation
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