Table 1. Analysis of Interaction Energies in Cl₃ Motifs Found in Crystal Structures from the CSD (in kcal mol^–1)^a.

refcode	ΔEint	ΔVelstat	ΔEoi	ΔEPauli	ΔEdisp	ΔEsum	ΔEsyn
Simple Alkane Derivatives
HEXCET1446	–7.19	–11.10	–5.15	25.80	–16.75	–7.01	–0.18
NUXJUM0447	–4.43	–6.90	–3.16	16.07	–10.44	–4.39	–0.04
UNUYOT0448	–6.29	–6.21	–3.54	13.50	–10.04	–6.30	0.01
XAXCOQ0149	1.16	–2.19	–2.41	10.17	–4.41	1.26	–0.10
Other −C(sp3)–X
EREQAT50	–7.92	–8.32	–4.40	17.79	–12.98	–7.80	–0.12
NIVSIW51	–4.75	–4.07	–2.52	10.90	–9.05	–4.71	–0.04
UXIYOQ0252	–5.13	–4.64	–2.48	10.05	–8.06	–5.17	0.04
Aromatic Heterocycle Derivatives
XAXTUL53	–5.97	–5.28	–3.09	13.83	–11.43	–5.57	–0.40
Nonsymmetrical Aromatic Derivatives
ISURUL54	–8.49	–7.27	–3.62	16.64	–14.23	–8.49	0.00
MEQBOA55	–8.54	–5.05	–3.41	12.43	–12.51	–8.50	–0.04
ROFHUP56	–8.56	–5.83	–4.28	13.86	–12.31	–8.49	–0.07
Aromatic Derivatives of 3-Fold Symmetry
VALQEE0116	–2.78	–2.37	–1.76	6.64	–5.28	–2.72	–0.06
VEWJIQ24	–2.72	–2.85	–2.02	7.67	–5.52	–2.64	–0.08
XEHMAY22	–3.09	–2.82	–1.89	7.65	–6.03	–2.99	–0.10
Fullerene Derivatives
CARROE45	–41.64	–24.59	–12.38	59.62	–64.29	–41.60	–0.04
VODWOB57	–30.56	–20.76	–12.34	51.31	–48.76	–30.45	–0.11
YEFNII58	–34.91	–17.23	–10.39	43.84	–51.13	–34.96	0.05

^aComputed at the ZORA-BLYP-D3(BJ)/TZ2P level.