CpKr_PECs from Interactions of C<sup>+</sup>(<sup>2</sup>P<sub>J</sub>) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients
Test configurations with fixed value for dihedral beta in alpha-gamma plane of 120 degreesfrom 3BPA dataset. Used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a
The cross second virial coefficients and dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the systems (CO2 + C2H6) and (H2S + C2H6) were determined with high
The spectrum of CO dimer was investigated by solving the rovibrational Schrödinger equation on a new potential energy surface constructed from coupled-cluster ab initio points. The Schrödinger equat
This database contains the reference data used for direct force training of Artificial Neural Network (ANN) interatomic potentials using the atomic energy network (ænet) and ænet-PyTorch packages (htt
