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

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.2720519     -7.6436628     0.3716110     0.0000000 7.6436628
cm-1   2713.1     2685.2     27.9      
eV -197.883 0.336 -197.546 -207.995 0.333 -207.662 10.112 0.003 10.116 0.000 207.995
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).