. 2022 Oct 25;24(43):26890–26897. doi: 10.1039/d2cp03871d

Computed relative free energies in kJ mol⁻¹ of fac and mer isomers in the gas phase and in water. Single point (SP) energies are calculated at the MP2/6-311+G(d,p) level using the B3LYP/6-31++G(d,p) geometries.

	B3LYP/6-31++G(d,p)		SP-MP2/6-311+G(d,p)		M06/TZ2P	B3LYP/aug-cc-PVTZ	MP2/6-31++G(d,p)
Isomers	Water	Gas	Water	Gas	Gas	Gas	Gas
mer-2	1.5	0	1.0	1.3	0.02	0.2	3.2
mer-1	0	0.4	0	0	0	0	0
fac	10.7	9.7	3.6	3.2	9.5	7.8	7.8

Computed relative free energies in kJ mol−1 of fac and mer isomers in the gas phase and in water. Single point (SP) energies are calculated at the MP2/6-311+G(d,p) level using the B3LYP/6-31++G(d,p) geometries.