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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

CCSD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.4353091     -323.9874445     0.5521354     0.0000000 323.9874445
cm-1   2162.3     2643.3     -480.9      
eV -8801.122 0.268 -8800.854 -8816.147 0.328 -8815.819 15.024 -0.060 14.965 0.000 8816.147
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).