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CCCBDB Essential Statistical Thermodynamics

H ° (0)]. This Appendix details the necessary procedures, including worked examples. Thermochemical calculations can be extended to transition states of chemical reactions. Procedures are provid...
CCCBDB How to get an enthalpy of formation from ab initio calculations

(Optional) Convert from 0K to 298.15K (or some other temperature). Combine the various energies to get a reaction energy. For each species we want the electronic energy plus the vibrational ze...

CCCBDB introduction navigation

gas-phase atoms and small molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. Vibrational Frequencies, Rotational Constants, Electric Dipole, Electri...