return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1075219     -342.4758774     0.3683555     0.0000000 342.4758774
cm-1   2863.3     2823.9     39.4      
eV -9309.219 0.355 -9308.864 -9319.243 0.350 -9318.892 10.023 0.005 10.028 0.000 9319.243
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).