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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 BF (Boron monofluoride)

2009091E

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -124.0361994     -124.4257404     0.3895409     0.0000000 124.4257404
cm-1   811.5     670.7     140.9      
eV -3375.197 0.101 -3375.096 -3385.797 0.083 -3385.713 10.600 0.017 10.617 0.000 3385.797
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).