Model Chemistry Viewer

Examine the performance of a computational methodology across several reactions. Select a method, basis, and options as a model chemistry to assess, a reference to measure against, and a database and subset of reactions over which to evaluate.

Configuration

Database

Reaction Subset

Model Chemistry

Reference

Thread Plot

±
kcal/mol
http://vergil.chemistry.gatech.edu/bfdb_private/bfdb/cgi-bin/modelchemviewer.py?dataset=S22&type=default&m1=SAPT3M-CP-adz&m2=S22B

Dataset Statistics

# Sys Min Max Mean Mean Abs Std Dev RMS
Error
   S22 22 0.10 1.56 0.46 0.48 0.40 0.61
% Error
   S22 22 -0.0% 0.2% 0.1% 0.1% 0.1% 0.1%

Reaction Error Histogram

Reaction Error Distribution

Instructions

Each reaction for which computational results are available for this model chemistry is plotted below as error in kcal/mol with respect to the benchmark value. Overbound are negative values on the left, and underbound are positive values on the right. Run the mouse over the graph to identify individual points and click on the mouseover link for more information about the reaction.

Set download file formats above labeled as seen. Use comparison tab to generate unlabeled.

Mouseover


 Download Thread Figure in PNG

Leftmost Outliers

Reaction IE
kcal/mol
S22-15-0.24
S22-8+0.10
S22-12+0.11
S22-14+0.17
S22-16+0.20
S22-20+0.24
S22-10+0.26
S22-21+0.31
S22-18+0.31
S22-9+0.33

Leastmost Outliers

Reaction IE
kcal/mol
S22-15-0.24
S22-8+0.10
S22-12+0.11
S22-14+0.17
S22-16+0.20
S22-20+0.24
S22-10+0.26
S22-21+0.31
S22-18+0.31
S22-9+0.33

Rightmost Outliers

Reaction IE
kcal/mol
S22-3+1.56
S22-4+1.17
S22-7+1.04
S22-6+1.02
S22-5+0.69
S22-19+0.48
S22-1+0.45
S22-2+0.44
S22-11+0.43
S22-22+0.41

Axis Functions

Model Chemistry Energies and Errors

Index Reaction Reference IE  
kcal/mol  		 ModelChem IE  
kcal/mol  		 Error  
kcal/mol  		 % Error  
Index Reaction Reference IE ModelChem IE Error % Error

Reaction Error Iowa Representation