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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 (Trifluoromethyl anion)

2009091E

ROHF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -335.8093335     -336.1289458     0.3196123     0.0000000 336.1289458
cm-1   2987.5     2548.0     439.5      
eV -9137.837 0.370 -9137.466 -9146.534 0.316 -9146.218 8.697 0.054 8.752 0.000 9146.534
A scaling factor of 0.8546 was used for the vibrational zero-point energy (VZPE).