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[求助]
求助 怎么通过DFT 计算 Barrier energy,可有偿,附相关参考文献联系方式QQ 583464855已有2人参与
2.4. Density Functional Theory Calculation. Density functional theory (DFT) calculations were performed using the Gaussian 09 suite
of programs.【12】 Geometry optimization and harmonic vibrational frequency calculations were performed employing wB97xD functional
developed by Head-Gordon et al.【13】 with 6-311++G(2d, 2p) basis set.【14】 Effects of solvent water molecules were taken into consideration by the
polarizable continuum model (PCM),【15】 which is the default solvent reaction field calculation method in Gaussian 09. The vibrational
frequency calculations were undertaken to check the nature of transition states and the presence of a single imaginary frequency and
we observed one imaginary frequency associated with reaction coordinates.
参考文献:
(13) Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10,
6615−6620.
(14) Hehre, W. J.; Ditchfie, R.; Pople, J. A. J. Chem. Phys. 1972, 56,
2257−2261.
(15) Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105,
2999−3093
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