(All solids - Periodic Table - Home - PM7 and PM6-D3H4 Accuracy - Manual)
(In the CSP blind test, the contestants did not have access to the X-ray structure. For this work, the starting point for the calculated structures was the X-ray structure.) HoF Errors: < 2 kcal/mol < 5 kcal/mol < 10 kcal/mol < 20 kcal/mol < 50 kcal/mol. Geometries: 0: good, 100: bad
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1 (JSmol) 19.7 14.3 10.9 9.7 I (XULDUD01)
2 (JSmol) -1.4 -3.0 10.6 19.2 II (GUFJOG)
3 (JSmol) -198.2 -190.3 16.1 30.8 III (QAMTAZ)
4 (JSmol) -127.6 -124.5 15.0 19.1 IV (BOQQUT01)
5 (JSmol) -89.1 -81.5 25.8 20.3 V (BOQWIN)
6 (JSmol) -71.8 -65.1 26.5 16.8 VI (UJIRIO01)
7 (JSmol) -30.7 -14.7 24.3 35.7 VII Propane (JAYDUI)
8 (JSmol) -109.3 -107.7 17.7 20.9 VIII Hydantoin (PAHYON01)
9 (JSmol) 12.2 -33.2 16.5 18.3 IX (XATMIP)
10 (JSmol) -72.0 -66.1 16.8 12.6 X (HAMTIZ01)
11 (JSmol) 3.4 7.4 24.9 23.4 XI Azetidine (XATMOV)
12 (JSmol) -26.8 -25.2 22.1 31.7 XII Acrolein
13 (JSmol) -53.3 -51.2 18.8 18.1 XIII 1,3-dibromo-2-chloro-5-fluorobenzene
14 (JSmol) 50.3 50.1 15.9 14.0 XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
15 (JSmol) -107.6 -87.9 19.0 16.9 XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
16 (JSmol) 25.6 28.5 20.6 12.5 XVI 2-Diazo-3,5-cyclohexadiene-1-one
17 (JSmol) -37.7 -18.4 23.7 14.7 XVII 1,2-Dichloro-4,5-dinitrobenzene
18 (JSmol) -87.4 -82.6 20.0 16.4 XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
19 (JSmol) -76.2 -76.9 43.9 41.2 XIX 1,8-Naphthyridinium fumarate
20 (JSmol) -127.0 -133.4 14.7 19.1 XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
21 (JSmol) -310.0 -299.3 16.1 17.0 XXI form 3 Gallic acid monohydrate
22 (JSmol) -317.6 -303.8 22.1 25.3 XXI form 4 Gallic acid monohydrate