Browsing by Author "Truhlar Group, Department of Chemistry, UMN-TC"
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Item Adiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂(2020-05-18) Parker, Kelsey A; Truhlar, Donald G; truhlar@umn.edu; Truhlar, Donald G; Truhlar Group, Department of Chemistry, UMN-TCThis 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.