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

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0901787     -342.4503253     0.3601466     0.0000000 342.4503253
cm-1   2928.8     2821.4     107.4      
eV -9308.747 0.363 -9308.384 -9318.547 0.350 -9318.197 9.800 0.013 9.813 0.000 9318.547
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).