CSCD(T)/CBS conformation energies of GFA tripeptide
The data set contains 16 items.
CCSD(T)/CBS, frozen core:
MP2 extrapolation from aug-cc-pVTZ, aug-cc-pVQZ
dCCSD(T) in 6-31G*(0.25)
MORE ACCURATE BENCHMARK DATA AVAILABLE for this system as a part of the MPCONF196 data set. The geometries are the same, conformation energies are calculated with CCSD(T)/CBS scheme employing larger basis sets.
The data set contains following sets of alternative reference values: