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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5258253     -341.8684865     0.3426613     0.0000000 341.8684865
cm-1   2923.9     2846.7     77.2      
eV -9293.390 0.363 -9293.028 -9302.715 0.353 -9302.362 9.324 0.010 9.334 0.000 9302.715
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).