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

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1298441     -342.4974979     0.3676538     0.0000000 342.4974979
cm-1   2902.8     2842.3     60.4      
eV -9309.827 0.360 -9309.467 -9319.831 0.352 -9319.478 10.004 0.007 10.012 0.000 9319.831
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).