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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 (Boron monofluoride)

2009091E

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -124.2743138     -124.6743668     0.4000530     0.0000000 124.6743668
cm-1   811.5     668.5     143.0      
eV -3381.676 0.101 -3381.575 -3392.562 0.083 -3392.479 10.886 0.018 10.904 0.000 3392.562
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).