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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | TSre_m062x_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | CC-PVTZ GENECP | -1593.7198571; Eh | |||
 | 20-May-2025 | TSre_bp86_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | CC-PVTZ GENECP | -1594.3884181; Eh | |||
 | 20-May-2025 | TSre_m06_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | CC-PVTZ GENECP | -1593.5152051; Eh | |||
 | 17-Jul-2025 | A_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06 | GENECP | -2311.9329234; Eh | |||
 | 17-Jul-2025 | TS1_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | DEF2TZVP | -1376.9876817; Eh | |||
 | 17-Jul-2025 | VII_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | DEF2TZVP | -780.8525906; Eh | |||
 | 17-Jul-2025 | V_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | DEF2TZVP | -780.2294951; Eh | |||
 | 17-Jul-2025 | Py_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | DEF2TZVP | -861.306296; Eh | |||
 | 17-Jul-2025 | PhI_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | DEF2TZVP | -529.2656394; Eh | |||
 | 17-Jul-2025 | VI_m062x | Li, Yingzi | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | DEF2TZVP | -865.0812442; 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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