Data set R160x6

Repulsive intermolecular contacts in organic molecules

The data set contains 960 items plottable as 160 curves.

Downloads

Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.

References

1. Miriyala, V. M.; Řezáč, J. J. Phys. Chem. A 2018.

Geometries

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

Reference energies

CCSD(T)/CBS estimate, CP-corrected, frozen core:
MP2-F12/cc-pVQZ-F12
dCCSD(T)/aug-cc-pVDZ

Notes

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.

Groups

The data set is divided into following groups (by element pair making the contact):

• N-N
• N-C
• N-O
• N-H
• C-C
• C-O
• C-H
• O-O
• O-H
• H-H

Alternative reference data

The data set contains following sets of alternative reference values:

• wrong_benchmark
• MP2-F12/QZ-F12