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

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.9813233     -342.3490197     0.3676964     0.0000000 342.3490197
cm-1   2898.5     2842.6     55.8      
eV -9305.785 0.359 -9305.426 -9315.791 0.352 -9315.438 10.006 0.007 10.012 0.000 9315.791
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).