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

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1208077     -342.4892906     0.3684829     0.0000000 342.4892906
cm-1   2824.5     2817.6     7.0      
eV -9309.581 0.350 -9309.230 -9319.608 0.349 -9319.258 10.027 0.001 10.028 0.000 9319.608
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).