A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP l
Abstract DVR3D calculates rotationless (J=0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, f
