Table of ContentsExtracting Thermochemical Information from ab Initio Data Part 2Unique 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) |
Author: Karl Irikura
Computational Chemistry Group Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899-8380 Email: karl.irikura@nist.gov |