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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 (Chlorine diatomic)

2009091E

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -920.0332696     -920.4464961     0.4132265     0.0000000 920.4464961
cm-1   320.2     279.0     41.2      
eV -25035.378 0.040 -25035.339 -25046.623 0.035 -25046.588 11.244 0.005 11.250 0.000 25046.623
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).