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

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6346241     -341.9804153     0.3457912     0.0000000 341.9804153
cm-1   2840.6     2784.3     56.3      
eV -9296.351 0.352 -9295.999 -9305.760 0.345 -9305.415 9.409 0.007 9.416 0.000 9305.760
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).