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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jan-2024 | int3I | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -3218.7344578; Eh | |||
 | 8-Jan-2024 | cu2-otf2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -3564.1124558; Eh | |||
 | 8-Jan-2024 | cu2-opiv2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -2333.8389798; Eh | |||
 | 8-Jan-2024 | TS3-4 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -3269.4464841; Eh | |||
 | 8-Jan-2024 | int2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -2922.9335255; Eh | |||
 | 8-Jan-2024 | int3 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3269.466424; Eh | |||
 | 8-Jan-2024 | int1 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -2621.7881568; Eh | |||
 | 8-Jan-2024 | cu2-morph-pic | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2575.6637937; Eh | |||
 | 8-Jan-2024 | cu1-prod | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -2922.3147105; Eh | |||
 | 8-Jan-2024 | cu2-nh | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2575.6960058; 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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