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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Nov-2025 | I-1a-DM | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -761.5869431; Eh | |||
 | 5-Nov-2025 | II-1a-DM | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -761.7359194; Eh | |||
 | 8-Jan-2024 | cu3-pic-opiv2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -2981.9375125; Eh | |||
 | 8-Jan-2024 | cu3-morph-pich | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GENECP | -3269.9064122; Eh | |||
 | 8-Jan-2024 | cu2-pic-opiv2 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2982.1654913; Eh | |||
 | 8-Jan-2024 | cu2-morph-pich | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2923.3842154; Eh | |||
 | 8-Jan-2024 | MECP-triplet | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3269.4477506; Eh | |||
 | 8-Jan-2024 | MECP-singlet | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -3269.4516331; Eh | |||
 | 8-Jan-2024 | TS3-4-t | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3269.4293568; Eh | |||
 | 8-Jan-2024 | int3-s | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GEN | -3269.4557235; Eh |
Results 11421-11430 of 12948 (Search time: 0.009 seconds).
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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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