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: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6273744     -341.9838054     0.3564310     0.0000000 341.9838054
cm-1   2917.7     2902.6     15.1      
eV -9296.154 0.362 -9295.792 -9305.853 0.360 -9305.493 9.699 0.002 9.701 0.000 9305.853
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).