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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/DABCO DABCO-proR-1-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2857.7655408; Eh | ||||
| 26-Dec-2022 | /other_bases/NMeMor NMeMor-proR-3 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2838.62500366; Eh | ||||
| 26-Dec-2022 | /other_bases/DABCO DABCO-proR-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2857.7654547; Eh | ||||
| 26-Dec-2022 | /other_bases/DABCO DABCO-proS-1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2857.766603; Eh | ||||
| 26-Dec-2022 | /other_bases/DABCO DABCO-proR-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2856.85483400; Eh | ||||
| 26-Dec-2022 | /other_bases/DABCO DABCO-proS-1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2856.85698155; Eh | ||||
| 26-Dec-2022 | /Redox LCu1A_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.3986985; Eh | ||||
| 26-Dec-2022 | /other_bases/NMeMor NMeMor-proS-1-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2839.5415294; Eh | ||||
| 26-Dec-2022 | /other_bases/NMeMor NMeMor-proS-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2838.62999266; Eh | ||||
| 26-Dec-2022 | /other_bases/NMeMor NMeMor-proR-3_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2839.538187; 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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