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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

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.5530896     -100.0314005     0.4783109     0.0000000 100.0314005
cm-1   918.3     909.3     9.0      
eV -2708.977 0.114 -2708.863 -2721.993 0.113 -2721.880 13.016 0.001 13.017 0.000 2721.993
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).