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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/I8 I8-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1731.1829719; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I2 I2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2290.29917573; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I2 I2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2291.0943997; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I1 I1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2291.0963962; Eh | |||
 | 26-Dec-2022 | /mechanism_and_profile/I7 I7_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2102.421946; 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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- 294 Imine Condensation
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