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

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.4683589     -340.8339639     0.3656050     0.0000000 340.8339639
cm-1   2875.9     2816.6     59.4      
eV -9264.615 0.357 -9264.259 -9274.564 0.349 -9274.215 9.949 0.007 9.956 0.000 9274.564
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).