Table 7. Geometrical relaxation energies and cohesive energies calculated for crystal structures refined without intensity cut-off.

		Geometrical relaxation energy (kJ mol−1)				Cohesive energy (kJ mol−1)
	Structure	PT-2(Cl)	PT-8(Br)	PT-10(I)	PT-11(S-Ph)	PT-2(Cl)	PT-8(Br)	PT-10(I)	PT-11(S-Ph)
Harmonic	Optimized	−5.6	−7.3	−3.6	−8.9	−97.2	−96.4	−111.8	−114.3
	HARanis	−9.2	−13.7	−72.6	−15.7	−93.1	−89.4	−41.8	−108.1
	HARiso	−9.2	−13.9	−75.0	−14.9	−93.0	−89.2	−40.2	−108.6
	IAM	−247.9	−273.2	−606.4	404.7	150.4	172.9	486.8	281.1
	MM	−8.5	−5.6	−13.9	−12.2	−94.5	−96.5	−99.9	−110.9
	MM(freeXH)	−21.2	n/a	n/a	−19.4	−81.1	n/a	n/a	−100.9
Anharmonic (n = 3)	HARanis	−9.37	−13.61	−77.02	−15.7	−93.1	−89.6	−37.2	−108.1
	MM	−8.47	−5.73	−11.6	−12.2	−94.5	−96.5	−101.8	−110.9
	MM(freeXH)	−20.71	n/a	n/a	−18.4	−81.5			−102.1
Anharmonic (n = 3, 4)	HARanis	−7.94	−14.58	−92.18	−16.12	−94.2	−88.8	−22.1	−107.8
	MM	−8.51	−5.91	−10.97	−12.2	−94.5	−96.3	−102.4	−110.9
	MM(freeXH)	−18.80	n/a	n/a	−18.5	−83.3			−101.9