High-level theoretical atomization energies
The data set contains 200 items.
The default reference values are the zero-point exclusive, all-electron, relativistic, DBOC-inclusive FCI/CBS total atomization energies. Non-relativistic energies as well as energies including the ZPVE are available as alternative references.
The data set is divided into following groups (by multirefernce character):
The data set contains following sets of alternative reference values: