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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/I0 I0-AS-3_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8675503; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/TS1 TS1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2291.088898; Eh | |||
![]() | 26-Dec-2022 | /Redox Cu1_heterocoupled_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2343.9109122; Eh | |||
![]() | 26-Dec-2022 | /Redox HO__SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -75.9348088; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I12 I12r_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.5211538; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/TS4 TS4s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.5023161; Eh | |||
![]() | 26-Dec-2022 | /dispersion_interaction/pro-S Base_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.1980548; 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/TS4 TS4r-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.4960154; Eh | |||
![]() | 26-Dec-2022 | /mechanism_and_profile/I14 I14s_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.2775313; Eh |
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