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分子是一样的。
他用的优化精度高 m062x/6-311g(d,p) scrf=(SMD, solvent=water)。
单点能一致。
他的描述：
The global minimum conformations for each compound, including reactants, transition states (TS), and products, were determined at M06-2X/6-311G** basis set level. The M06-2X function used widely has been the recommended function and exhibited excellent performance in calculating radical and SET reactions with organics. Considering the activation reactions in aqueous solution, solvent model of density (SMD) was used to balance solvent effect, the electrostatic, and the cavitation dispersion energies, obtaining the modifed energies of compounds. The method of vibrational frequencies calculations was set at the same level of energy calculation to confrm stationary points of TS, ensuring only one imaginary frequency or all positive local minima. To further verify the connection between reactants and products by the TS, the intrinsic reaction coordinate (IRC) calculations were performed. The thermodynamic parameters of singlepoint energy, Gibbs free energy and enthalpy were calculated at def2-TZVP basis set level at 298.15 K and 1 atm pressure.
谢谢老师。 |
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发表于 Post on 2022-7-3 08:08:57
楼主 Author