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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 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 | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I2-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93039896; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 BnepOPh | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -600.435315726; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 2Int-trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1616.84763650; Eh | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me) I10-2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80814227; Eh | |||
![]() | 18-Apr-2017 | /B3LYP TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2018.25410956; Eh | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I5-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92110993; Eh | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me) TS8-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83788472; Eh | |||
![]() | 18-Apr-2017 | /B3LYP TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1423.22289427; Eh | |||
![]() | 18-Apr-2017 | /B3LYP-D3 Int2_1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.60878437; Eh |
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Subject
- 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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