Extracting Thermochemical Information from ab Initio Data Part 2
Unique considerations for ab initio thermochemistry
Absolute energies
Reaction scheme is important
Most heats of formation are not really “ab initio”
Total molecular energy?
Total atomization energy?
Isogyric reactions
Isogyric reaction #1
Isogyric reaction #2
Be a chemist!
Isodesmic reactions
Isodesmic reaction #1
A test for correlation balance
Isodesmic reaction #2
Isodesmic reaction #3
Homodesmic reaction
How reliable are the results?
Wavefunction diagnostics are needed
Future precision bottlenecks
Future scope
Summary (when reading critically or doing)