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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 C3H5+ (Allyl cation)

2009091E

HF/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -19.0055698     -19.2880360     0.2824662     0.0000000 19.2880360
cm-1   14488.8     13753.2     735.6      
eV -517.168 1.796 -515.371 -524.854 1.705 -523.149 7.686 0.091 7.778 0.000 524.854
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).