Adiabatic and Diabatic Energy Dataset for the Ground and First Excited Singlet States of CH3NH2



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.
Date made available2020
PublisherData Repository for the University of Minnesota
Date of data productionJan 1 2018 - Mar 1 2020

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