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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 BO2 (Boron dioxide)

2009091E

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -174.8293849     -175.3022957     0.4729109     0.0000000 175.3022957
cm-1   1481.1     1666.0     -184.8      
eV -4757.350 0.184 -4757.166 -4770.218 0.207 -4770.012 12.869 -0.023 12.846 0.000 4770.218
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).