return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Reaction > Transition State > IRC

Intrinsic Reaction Coordinate (IRC)
for the reaction H + PH3 = H2 + PH2

Calculation of IRC using HF/6-31G*
picture of H + PH3 = H2 + PH2

The following graph shows the energy (in kJ mol-1) as a function of the reaction coordinate (Å).

This applet requires a Java capable browser to be viewed.