Repulsive intermolecular contacts in organic molecules
The data set contains 960 items plottable as 160 curves.
Monomers optimized withMP2/cc-pVTZ, intermolecular distance set so that the starting point has interaction energy cca +5 kcal/mol, five more points constructed by scaling the intermolecular distance in the inital geometry
CCSD(T)/CBS estimate, CP-corrected, frozen core:
The reference values published in the original paper were wrong. This data set file contains updated, correct CCSD(T)/CBS values published in the errata to the paper.
The data set is divided into following groups (by element pair making the contact):
The data set contains following sets of alternative reference values: