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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | 3_bmk_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -564.7398914; Eh | |||
 | 20-May-2025 | 2_m06_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2922.2673711; Eh | |||
 | 20-May-2025 | E2_gas_b3lyp_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -3737.17489762; Eh | |||
 | 20-May-2025 | E2_gas_bp86_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -3737.5638706; Eh | |||
 | 20-May-2025 | E2_gas_bmk_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -3733.8167972; Eh | |||
 | 20-May-2025 | 4_wb97xd_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -580.0142502; Eh | |||
 | 20-May-2025 | 4_m06hf_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | GENECP | -580.0979593; Eh | |||
 | 20-May-2025 | 4_m06l_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06L | GENECP | -580.1323258; Eh | |||
 | 20-May-2025 | E3_m062x_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -828.3617291; Eh | |||
 | 20-May-2025 | E3_m06hf_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | GENECP | -828.355941; 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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