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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Jan-2019 | /L4 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45242680; Eh | |||
![]() | 17-Jan-2019 | /L4 1d | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.46221970; Eh | |||
![]() | 17-Jan-2019 | /L4 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1408.91190830; Eh | |||
![]() | 17-Jan-2019 | /L4 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1408.73894801; Eh | |||
![]() | 17-Jan-2019 | /L4 1c-OHadduct | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.46097737; Eh | |||
![]() | 17-Jan-2019 | /L1 1a-1H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.31916766; Eh | |||
![]() | 17-Jan-2019 | /L4 TS_1c-f | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45641570; Eh | |||
![]() | 17-Jan-2019 | /L1 1b-1H | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1180.13634060; Eh | |||
![]() | 17-Jan-2019 | /L1 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1179.85402703; Eh | |||
![]() | 17-Jan-2019 | /L1 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1179.68076258; Eh |
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Subject
- 323 Reaction mechanisms
- 310 C-H activation
- 228 Transition metals
- 227 Photocatalysis
- 194 Annulation
- 194 Asymmetric catalysis
- 194 Cycloaddition
- 194 Microkinetic model
- 194 NHC catalysis
- 186 Cross-coupling
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- 705 Gaussian
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