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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | PhI_b3lyp | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -529.539731135; Eh | |||
 | 20-May-2025 | PhI_bp86 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -529.574435; Eh | |||
 | 20-May-2025 | PhI_bmk | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -528.2672003; Eh | |||
 | 20-May-2025 | TS7-8_b3lyp | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -2992.96128398; Eh | |||
 | 20-May-2025 | TS7-8_m062x | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -2991.5581598; Eh | |||
 | 20-May-2025 | TS7-8_bp86 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -2993.1426302; Eh | |||
 | 20-May-2025 | TS7-8_m06 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2991.5018655; Eh | |||
 | 20-May-2025 | TS7-8_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -2977.14896527; Eh | |||
 | 20-May-2025 | TS7-8_bmk | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -2988.9499648; Eh | |||
 | 20-May-2025 | PhI_wb97xd | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -529.4239455; Eh |
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- 748 Reaction mechanisms
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- 529 Copper
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- 294 Imine Condensation
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