Statistical Analysis of Accuracy of Methods in MOPAC

 

This statistical analysis allows the accuracy of the various methods in MOPAC to be compared.  It is impossible to do an exact comparison of the various methods, because the sets of elements in each method are different, but the results presented here are a good-faith attempt to provide unbiased information. 

The color code for errors compares various methods to PM7.  If the average unsigned error for a given property for a given method is less than that for PM7, the number is in blue; it it is greater, the number is in red.  Where the data-sets for a given property for a given method are identical to that for PM7, the number of data in the data-set is in black, otherwise it is in red.

 

Set

 

 Property 

All normal molecules

 

ΔHf -Per Element

 

Bond lengths

 

Bond angles

 

Dipole

 

Ionization Potential

Sets of normal molecules

 

ΔHf -Per Set

 

Bond lengths

 

Bond angles

 

Dipole

 

Ionization Potential

All solids

 

ΔHf and Geometries per Element

 

Graph of Densities

Solids by element

 

Periodic Table

 

 

 

Solid Elements

All weak interactions

 

Intermolecular Energy