Table 1.

Comparison of the experimental energy $E_{\exp }$, the predicted energy E_calc, the PBE0+MBD DFT relative energy ΔE_DFT and the predicted cost function C_ICC rankings for the aspirin and target XXIII polymorphs identified in the searches

Polymorph	$E_{\exp }$	${\mathrm{vdWFV}}_{\exp }$	Ecalc	ΔEDFT	vdWFVcalc	CICC
Aspirin rigid search
Aspirin I	–124.50	28.14	–117.80	0.00	27.37	0.0901
Aspirin II	–116.60	30.25	–105.00	5.62	32.32	0.1167
Aspirin IV	–109.90	30.08	–73.00	19.69	28.36	0.1364
Aspirin flexible search
Aspirin I	–124.50	28.14	–116.80	0.00	26.78	0.0655
Aspirin II	–116.60	30.25	–109.10	3.75	33.19	0.1137
Aspirin IV	–109.90	30.08	–94.00	20.08	28.06	0.1535
ROY flexible search
ON	–166.30	24.01	–151.90	15.19	27.82	0.0491
ON*	–157.22	24.01	–130.40	15.56	33.76	0.0549
ON*	–157.22	24.01	–133.20	15.44	33.53	0.0497
OP	–160.10	23.52	–137.10	9.60	33.04	0.0478
ORP	–154.70	30.73	–148.40	0.00	28.24	0.0397
PO13	–164.50	28.20	–152.10	22.12	28.43	0.0433
PO13*	–160.60	28.20	–138.40	22.24	28.98	0.0557
R	–156.70	30.28	–129.60	20.30	28.65	0.0884
Y	–173.80	23.67	–151.90	2.06	28.28	0.0476
Y19	–161.10	29.77	–155.30	23.34	28.03	0.0503
Y19*	–161.10	29.77	–131.90	24.07	33.55	0.0617
YN	–147.00	32.01	–127.10	9.12	34.41	0.0398
YT04	–158.90	28.97	–151.30	6.56	27.85	0.0417
YT04*	–158.90	28.97	–119.80	7.41	33.86	0.0638
X1	−	−	–132.80	4.01	34.44	0.0506
X2	−	−	–131.00	26.62	33.43	0.0543
X3	−	−	–128.00	3.37	34.07	0.0535
X4	−	−	–124.40	30.79	34.37	0.0420
X5	−	−	–113.90	20.06	34.50	0.0684
Target XXIII flexible search
Polymorph I	–191.9	34.83	–184.80	0.00	31.27	0.1179
Polymorph II	–211.9	32.96	–176.60	42.53	31.25	0.0745
Polymorph III	–212.9	32.50	–173.90	4.71	37.85	0.1051
Polymorph IV	–201.0	35.50	–176.60	10.23	37.80	0.1344
Polymorph V	–197.9	34.58	–187.90	102.91	31.46	0.1017

The experimental vs the predicted van der Waals free volumes (vdWFV) are also presented for reference.