Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂
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下载链接：
http://hdl.handle.net/11299/213731
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资源简介：
This data set includes adiabatic energies from XMS-CASPT2/6-31++G(d,p) calculations and diabatic energies and couplings calculated using the dipole-quadrupole diabatization method for the ground and first excited singlet states of methylamine (CH₃NH₂) at 1825 geometry points. This data was used to construct an analytical diabatic potential energy matrix.
提供机构：
Data Repository for the University of Minnesota (DRUM)
创建时间：
2020-05-18
