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

Parker, Kelsey ATruhlar, Donald G2020-05-182020-05-182020-05-18https://hdl.handle.net/11299/213731This 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.CC BY 2.0https://creativecommons.org/licenses/by/2.0/Potential energy surfacesMethylamineDiabatic potential energy matrixAdiabatic and Diabatic Energy Data for the Ground and First Excited Singlet States of CH₃NH₂Datasethttps://doi.org/10.13020/4f95-ex37