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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 (Borane, trifluoro-)

2009091E

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.3531124     -323.9147622     0.5616499     0.0000000 323.9147622
cm-1   2107.4     2566.9     -459.5      
eV -8798.886 0.261 -8798.624 -8814.169 0.318 -8813.851 15.283 -0.057 15.226 0.000 8814.169
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).