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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

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -324.0027690     -324.5355441     0.5327751     0.0000000 324.5355441
cm-1   2053.0     2595.9     -542.9      
eV -8816.564 0.255 -8816.309 -8831.061 0.322 -8830.739 14.498 -0.067 14.430 0.000 8831.061
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).