DESCRIPTION

Data set used to learn a representation of the reactive potential energy surface for the 2,3-dibromobutadiene + calcium ions reaction using PhysNet. The ab initio properties are obtained from ORCA (Program Version 4.0.1.2) at the B3LYP/def2-TZVPP (using "NORI Grid7 NoFinalGrid VeryTightSCF engrad" keywords).

FORMAT (the units of the energies/dipole moments/gradients correspond to the units found in the orca output)

number of atoms [energy (hartree)] [dipole moment components (a.u.)] [Atom label] [Cartesian coordinates (angstrom)] [Cartesian gradient (hartree/bohr)]

HOW TO CITE:

When using this data set, please cite the following paper: A. Kilaj et al., Conformational and state-specific effects in reactions of 2, 3-dibromobutadiene with Coulomb-crystallized calcium ions, arXiv preprint arXiv:2303.11813