PM7 Accuracy

Average Unsigned Errors in sets of Molecules (All ref. data)
Comparison of Errors in DH_f for simple organic compounds for various methods
Set of Elements	PM7	PM6		No. in set	Set of Elements	PM7		PM6	No. in set
DH_f (kcal/mol)					Bond Lengths (Ångstroms)
H C	4.13	4.75		307	H C	0.015		0.016	76
H C N	3.30	3.66		210	H C N	0.016		0.017	92
H C O	3.62	4.26		370	H C O	0.019		0.022	93
H C N O	4.47	4.61		231	H C N O	0.019		0.022	109
H C P	3.98	5.16		9	H C P	0.017		0.017	80
H C O P	8.71	6.74		24	H C O P	0.020		0.023	97
H C S	2.45	3.56		59	H C S	0.015		0.016	81
H C F	4.66	3.91		32	H C F	0.026		0.017	77
H C Cl	2.36	2.46		43	H C Cl	0.015		0.016	77
H C Br	1.80	2.11		16	H C Br	0.016		0.017	77
H C I	1.64	2.16		27	H C I	0.015		0.017	77
All elements (all data)	12.03^NOTE!	8.38		4369	All elements (all data)	0.098^NOTE!		0.087	5035
Dipole Moments (Debye)					Ionization Potential (eV)
All elements (all data)	1.08	0.82		547	All elements (all data)	0.55		0.50	380
PM7 Proteins			PM6 Proteins				Notes on Proteins
PM7-TS Barrier Heights AUE PM7:10.8 Kcal/mol; PM7-TS: 3.8 Kcal/mol; PM6: 12.3 Kcal/mol Notes on Barrier Heights
PM6 faults addressed in PM7
Faults specific to PM7
--- Solids ---
Periodic Table - Graph of Densities - Graph of Heats of Formation
Average Unsigned Errors in Solids
DH_f (kcal/mol)	PM7	PM6		No.	Geometry (arbitrary units)	PM7		PM6	No
Organic compounds, set 1: H C N O	5.66	15.95		76	Organic compounds, set 1: H C N O	13.66		16.80	209
Organic compounds, set 2: H C N O F P S Cl Br I	6.98	19.77		93	Organic compounds, set 2: H C N O F P S Cl Br I	14.78		18.71	311
Organic compounds, set 3: H Li C N O Na P S K Rb Cs	8.63	20.15		98	Organic compounds, set 3: H Li C N O Na P S K Rb Cs	15.17		19.13	299
All compounds	14.86	557.66		676	All compounds	22.43		34.02	2207
100 worst PM7				100	50 best and 50 worst PM7				100
Miscellaneous (AUE in kcal/mol)					Miscellaneous (AUE in kcal/mol)
Heats of Sublimation Notes	5.2	10.3		35	Intermolecular Energies: S22 set Notes	0.74		3.38	22
Heats of Reaction forming Co-Crystals Notes	No reference data			21	Intermolecular Energies: S66 set Notes	0.78		2.68	66
Elements	16.6	248.3		74	Non-Covalent Halogen bond Energies Notes	1.63		2.46	21
Sets of Crystals					Sets of Crystals
Carbohydrates	Mainly mono and di-saccharides				Layer Minerals
Water ions	Zundel, Eigen and related ions				Moh's Scale
Crystal Structure Prediction, blind test					Average Unsigned Error per Element
Alums	[A^I(H₂O)₆][B^III(H₂O)₆](SO₄)₂
Faults in PM7					Caveats regarding PM7

Accuracy of PM7 (Notes)