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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 PCl (phosphorus chloride)

2009091E

HF/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -20.6232660     -20.9997603     0.3764943     0.0000000 20.9997603
cm-1   257.3     199.4     57.9      
eV -561.188 0.032 -561.156 -571.433 0.025 -571.408 10.245 0.007 10.252 0.000 571.433
A scaling factor of 0.9014 was used for the vibrational zero-point energy (VZPE).