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

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1141177     -342.4772861     0.3631683     0.0000000 342.4772861
cm-1   2886.9     2836.0     50.9      
eV -9309.399 0.358 -9309.041 -9319.281 0.352 -9318.929 9.882 0.006 9.889 0.000 9319.281
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).