Abstract 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.
Parker, K. (Creator), Truhlar, D. G. (Creator) (2020). Adiabatic and Diabatic Energy Dataset for the Ground and First Excited Singlet States of CH3NH2 . Data Repository for the University of Minnesota. 10.13020/4f95-ex37