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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 BN (boron nitride)

2009091E

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.4920297     -78.9357035     0.4436739     0.0000000 78.9357035
cm-1   647.9     724.3     -76.4      
eV -2135.877 0.080 -2135.796 -2147.950 0.090 -2147.860 12.073 -0.009 12.064 0.000 2147.950
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).