Twice today that question was put to me. I thought I’d take a moment and answer it not just for the two individuals who asked, but for anyone who might be wondering. Below is my recommendation…
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
M. Vasconcelos, P. Mauriz, E. Albuquerque, E. da Silva, и V. Freire. APPLIED SURFACE SCIENCE, 234 (1-4):
33-37(2004)9th International Conference on Formation of Semiconductor Interfaces
(ICFSI 9), Madrid, SPAIN, SEP 15-19, 2003.