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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Apr-2024 | Cplx2 | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -1127.4823263; Eh | |||
 | 30-Apr-2024 | TS12 | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -1127.4434353; Eh | |||
 | 30-Apr-2024 | 2a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1455.4785947; Eh | |||
 | 5-Nov-2025 | II-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -914.1718767; Eh | |||
 | 5-Nov-2025 | V-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -914.1712953; Eh | |||
 | 5-Nov-2025 | IV-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -914.3259389; Eh | |||
 | 5-Nov-2025 | TS1-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -914.1288595; Eh | |||
 | 2-May-2024 | Ir-A | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ GEN | -1634.11429638; Eh | |||
 | 2-May-2024 | TX-triplet | Solé Daura, Albert | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GEN | -973.652788535; Eh | |||
 | 5-Nov-2025 | IV-1a-DM | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -761.8810739; Eh |
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- 748 Reaction mechanisms
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- 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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