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

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5065472     -341.8495995     0.3430523     -341.5064730 0.3431265
cm-1   2978.4     2881.9     96.6      
eV -9292.866 0.369 -9292.496 -9302.201 0.357 -9301.843 9.335 0.012 9.347 -9292.864 9.337
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).