Abstract
Standard state enthalpies and free energies of formation for nitrogen-, oxygen-, sulfur-, fluorine-, chlorine-, and silicon-containing compounds can be computed with reasonable accuracy (usually within four and often two kJ/mol) using the G3 and G3MP2 model chemistries. In several of the families, compounds with as many as 10 carbon atoms have been computed. Larger errors are found in the free energies of these longer chain molecules which can be reduced by compensating for the presence of multiple conformers having a significant population at 298.15 K. In some instances, those substances showing large deviations are found to have experimental energies that may be erroneous.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.