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. Author manuscript; available in PMC: 2018 Jan 16.
Published in final edited form as: J Phys Chem A. 2015 Nov 9;119(46):11329–11365. doi: 10.1021/acs.jpca.5b07908

Table 6.

Values of the Atomic Energies (Given in Eh) Computed Using the B3LYP Functional and the Stated Basis Seta

atom cc-pVDZ cc-pVTZ cc-pV6Z
H −0.497859 −0.498765 −0.499053
C −37.829103 −37.835471 −37.838510
F −99.691370 −99.727135 −99.740409
a

These values were used to compute the enthalpies of formation as described in the text.