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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 (Bromine monoxide anion)

2009091E

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2647.0638806     -2647.4289034     0.3650229     0.0000000 2647.4289034
cm-1   587.4     363.6     223.8      
eV -72030.271 0.073 -72030.199 -72040.204 0.045 -72040.159 9.933 0.028 9.961 0.000 72040.204
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).