Skip to main content
. Author manuscript; available in PMC: 2024 Oct 4.
Published in final edited form as: J Phys Chem A. 2024 Feb 7;128(7):1339–1357. doi: 10.1021/acs.jpca.3c04937

Table 1:

Core-valence correlation energies for hydrocarbons calculated by the CBS extrapolation of the CCSD(T)/cc-pwCVNZ (N=T,Q) energies

Name ΔECVkJmol1 ΔECV/nCkJmol1
ethane 314.42 157.21
propane 471.46 157.15
butane 628.52 157.13
2-methylpropane 628.55 157.14
cyclohexane 942.38 157.06
ethylene 314.21 157.11
propene 471.49 157.16
2-methylpropene 628.68 157.17
acetylene 314.55 157.28
benzene 943.15 157.19
Average: 157.16 ± 0.12