Data set MPCONF196

Conformation energies of peptides and macrocyclic compounds

The data set contains 196 items.

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. 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):

• FGG
• GFA
• GGF
• WG
• WGG
• CAMVES
• CHPSAR
• COHVAW
• GS464992
• GS557577
• POXTRD
• SANGLI
• YIVNOG

Alternative reference data

The data set contains following sets of alternative reference values:

• MP2/CBS_old [Valdés, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J.; Hobza, P., Phys. Chem. Chem. Phys. 2008, 10, 2747−2757.]
• CCSD(T)/CBS_old [Valdés, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J.; Hobza, P., Phys. Chem. Chem. Phys. 2008, 10, 2747−2757.]
• MP2/CBS [1]
• CCSD(T)/CBS [1]
• MP2-F12/DZ [1]
• MP2-F12/DZ+DLPNO(t)-CCSD(T) [1]
• MP2-F12/DZ+DLPNO(n)-CCSD(T) [1]
• MP2_best [1]
• CCSD(T)_best [1]
• BLYP-D3(BJ)/def2-QZVP [1]
• BLYP-D3(BJ)/DZVP-DFT [1]