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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 Cl2 (Chlorine diatomic)

2009091E

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -918.7632630     -919.1750201     0.4117572     0.0000000 919.1750201
cm-1   283.7     254.9     28.8      
eV -25000.820 0.035 -25000.785 -25012.024 0.032 -25011.993 11.204 0.004 11.208 0.000 25012.024
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).
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