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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26-Dec-2022 | /other_bases/TEA TEA-proR-3_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2804.8380245; 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 LCu1HFIP_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2059.6606964; Eh | ||||
| 26-Dec-2022 | /Redox LCu1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1269.9599882; Eh | ||||
| 26-Dec-2022 | /Redox HFIP+_s2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -789.8027621; Eh | ||||
| 26-Dec-2022 | /Redox HFIP2__SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | AUG-CC-PVTZ CC-PVTZ GENECP | -1579.8065069; Eh | ||||
| 26-Dec-2022 | /Redox H2O+_s2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -76.1095304; Eh | ||||
| 26-Dec-2022 | /Redox Cu2_heterocoupled_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2343.738696; Eh | ||||
| 26-Dec-2022 | /Redox LCu2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1269.7523896; Eh | ||||
| 26-Dec-2022 | /Redox HFIP_s2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -789.445207; Eh |
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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