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

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.9536453     -340.3039639     0.3503186     0.0000000 340.3039639
cm-1   2997.4     2951.3     46.1      
eV -9250.609 0.372 -9250.238 -9260.142 0.366 -9259.776 9.533 0.006 9.538 0.000 9260.142
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).