Data set MPCONF196

Conformation energies of peptides and macrocyclic compounds

The data set contains 196 items.


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.


  1. Řezáč, J.; Bím, D.; Gutten, O.; Rulíšek, L., J. Chem. Theory Comput. 2018.


Peptides: MP2/aug-cc-pVTZ
Other compounds: BP86/def-TZVP + D3(zero) in COSMO solvent

Reference energies

Small systems (peptides + POXTRD):
Composite CCSD(T)/CBS, Helgaker extrapolation, frozen core:
HF/aug-cc-pVQZ +
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ +

Other systems:
CCSD(T)/CBS estimate:
MP2-F12/aug-cc-pVDZ-F12 +
dCCSD(T) correction from DLPNO-CCSD(T)/aug-cc-pVDZ, TightPNO setup


The data set is divided into following groups (each group consists of conformers of one model system):

Alternative reference data

The data set contains following sets of alternative reference values: