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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 BrCl- (bromine chloride anion)

2009091E

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3029.1805939     -3029.5809965     0.4004026     -3029.1725961 0.4084004
cm-1   285.3     215.1     70.2      
eV -82428.196 0.035 -82428.161 -82439.091 0.027 -82439.065 10.896 0.009 10.904 -82427.978 11.113
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).