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

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.8710062     -340.2163304     0.3453243     0.0000000 340.2163304
cm-1   2976.9     2896.4     80.4      
eV -9248.360 0.369 -9247.991 -9257.757 0.359 -9257.398 9.397 0.010 9.407 0.000 9257.757
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).