Table 3.

Summary of investigated compounds, levels of theory (HF, B3LYP, MP2, and CCSD) on 6–311++G(d,p) basis set and types of calculation (opt for geometry optimization and freq for frequency calculation).

Group of compounds	Number of tuples	Number of structures	HF		B3LYP		MP2		CCSD
			opt	freq	opt	freq	opt	freq	opt	freq
Benzene	1	1	all	all	all	all	all	–	all	–
Monohalobenzene	24	4	all	all	all	all	all	–	all	–
Dihalobenzene	240	30	all	all	all	all	all	–	all	–
Trihalobenzene	1280	124	all	all	all	all	all	–	–	–
Tetrahalobenzene	3840	372	all	all	all	all	all	–	–	–
Pentahalobenzene	6144	544	all	all	all	all	all	–	–	–
Hexahalobenzene	4096	430	all	all	all	all	all	–	–	–
Xylene	15	3	all	all	all	all	all	–	all	–
Total	15,640	1508	1508	1508	1508	1508	1508	–	38	–