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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 BO (boron monoxide)

2009091E

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.0597578     -99.5462020     0.4864441     0.0000000 99.5462020
cm-1   1015.3     949.0     66.3      
eV -2695.553 0.126 -2695.427 -2708.790 0.118 -2708.672 13.237 0.008 13.245 0.000 2708.790
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).