Table 2.

Binding energies (C≡N bond) calculated for various organic nitrile solvents (kJ/mol).

	C≡N binding energy (kJ/mol)
	Acetonitrile	Propionitrile	Butyronitrile
B3LYP	1167.64	1166.88	1167.51
MP2	1249.62	1250.38	1250.82
CCD	1117.79	1117.78	1118.03
CAM-B3	1172.4	1175.78	1176.43
M062X	1192.31	1191.99	1192.36

*C≡N binding energy (kJ/mol).

*Basis set: 6-311++ G(d,p).