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/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.1021512     -7.4511621     0.3490109     0.0000000 7.4511621
cm-1   2778.5     2738.8     39.7      
eV -193.259 0.344 -192.915 -202.756 0.340 -202.417 9.497 0.005 9.502 0.000 202.756
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).