Table 1 Comparison of the experimental energy \({E}_{\exp }\), the predicted energy Ecalc, the PBE0+MBD DFT relative energy ΔEDFT and the predicted cost function CICC rankings for the aspirin and target XXIII polymorphs identified in the searches
From: Rapid prediction of molecular crystal structures using simple topological and physical descriptors
Polymorph | \({E}_{\exp }\) | \({{{{\rm{vdWFV}}}}}_{\exp }\) | 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 |
