Sorry. I lost your molecule. Please back up and try again.
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 PO2 (Phosphorus dioxide)

2009091E

TPSSh/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 -491.4136883     -491.8018906     0.3882023     0.0000000 491.8018906
cm-1   1581.3     1336.7     244.6      
eV -13372.047 0.196 -13371.850 -13382.610 0.166 -13382.444 10.564 0.030 10.594 0.000 13382.610
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).