Data set MPCONF196

Conformation energies of peptides and macrocyclic compounds

The data set contains 196 items.

References

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

Geometries

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 +
dCCSD(T)/heavy-aug-cc-pVDZ

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

Groups

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: