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

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6264334     -341.9795985     0.3531651     0.0000000 341.9795985
cm-1   2922.1     2891.1     31.1      
eV -9296.128 0.362 -9295.766 -9305.738 0.358 -9305.380 9.610 0.004 9.614 0.000 9305.738
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).