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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...

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...