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

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.4394275     -340.8097776     0.3703501     0.0000000 340.8097776
cm-1   2903.5     2857.7     45.8      
eV -9263.828 0.360 -9263.468 -9273.906 0.354 -9273.551 10.078 0.006 10.083 0.000 9273.906
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).