|
|
|
---
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 (Ångstroms) |
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 (Å3) |
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 |