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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 C2H6+ (ethane cation)

2009091E

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -79.3590357     -79.7770127     0.4179770     0.0000000 79.7770127
cm-1   13523.9     15786.8     -2262.9      
eV -2159.469 1.677 -2157.792 -2170.843 1.957 -2168.886 11.374 -0.281 11.093 0.000 2170.843
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).