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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations I3-2-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.26320274; Eh | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H) I11-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2194.52668736; Eh | |||
![]() | 20-Jul-2017 | MECP2s-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-31G(d) | -2194.48630451; Eh | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me) I10-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ; 6-31G(d) | -2233.83840575; Eh | |||
![]() | 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I11-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.96091337; Eh | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me) TS2-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80836891; Eh | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me) TS9-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ; 6-31G(d) | -2233.84245870; Eh | |||
![]() | 20-Jul-2017 | MECP2s-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-31G(d) | -2233.80620318; Eh | |||
![]() | 18-Apr-2017 | /B3LYP 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1423.29631146; Eh | |||
![]() | 19-Jul-2017 | /Methyl_substituent_(R=Me)/Single_Point_Calculations TS4-SP-Me | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2234.25314188; 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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