Accuracy of PM7 and PM6-D3H4

         Accuracy of PM7 and PM6-D3H4 (Notes)

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--- Statistical Comparison of Accuracy of Methods in MOPAC ---

Average Unsigned Errors in sets of Molecules (All ref. data)

  PM7 PM6-D3H4 No.   PM7 PM6-D3H4 No

Standard Heats of Formation (kcal mol-1)

All elements (all data) 8.52 NOTE! 10.39 3145

Bond-lengths (┼ngstroms)

All elements (all data) 0.084 NOTE! 0.081 2561

Dipole Moments (Debye)

All elements (all data) 0.81 0.53 302 Ionization Potential (eV) All elements (all data) 0.55 0.50 380
Polarizabilities or alpha (┼3) 0.185 0.250 76        
 

--- All Non-Covalent Interactions ---

All Interactions Energies         Individual sets: S22 set       S66 set        L7 set     H2O Dimers    S12L set      X40 set   D3H4 Ionic

Stabilization Energy of Co-Crystals   Relative to the solid precursors

Heats of Sublimation of molecules in the crystal going to the gas-phase

 

--- Proteins ---

PM7 Proteins      PM6-D3H4 Proteins      Notes on Proteins

 

--- Solids ---

AUE in ΔHf  (kcal/mol)  PM7: 15.1,  PM6-D3H4: 91.8  Organic compounds PM7: 6.3,  PM6-D3H4: 11.4

Periodic Table - Graph of Densities - Graph of Heats of Formation  Average Unsigned Error per Element

Ordered by periodic table: All compounds    Carbohydrates    Water ions   Layer Minerals    Moh's Scale   Alums   Crystal Structure Prediction, blind test 

Ordered by error in PM7 densities:  All compounds     Layer Minerals    Moh's Scale   Alums   Crystal Structure Prediction, blind test 

 

--- Notes ---

PM6 faults addressed in PM7   Faults specific to PM7         Caveats regarding PM7