QUANTUM-CHEMICAL PREDICTION OF FORMATION ENTHALPY OF CYCLOALKANE

Based on the s-homodesmotic model and the seven different density functional theory (DFT) methods, we calculate standard formation enthalpy of cycloalkane of up to 10 carbons. Among the 21 different combinations, the scheme using MPWB1K method and working reactions when s = 2 achieves the experimental accuracy with RMSD of 8.49 kJ/mol. Also, credibility of this scheme is proved by discussion on influence from different aspects.