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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Dec-2022 | /mechanism_and_profile/I14 I14r | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2511.48607856; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I13 I13r | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2882.57886024; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I12 I12s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.5239493; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I14 I14r_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.2750525; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I13 I13s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.5085116; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I0Nu I0Nu-3-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2700.495698; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I0Nu I0Nu-3-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2699.63355002; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/INu INu-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2049.98657257; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/INu INu-1-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2050.6033898; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I14 I14s | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2511.48944650; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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