Diverse set of hydrogen bonds of O and N in organic molecules
The data set contains 104 items.
CCSD(T)/CBS estimate, CP-corrected, constructed from MP2-F12/cc-pVQZ-F12 + dCCSD(T)/aug-cc-pVDZ
Reference values from a recent recalculation (ref. 2) on geometries from ref. 1
The data set is divided into following groups (by H-bond motif):
The data set contains following sets of alternative reference values: