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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)

2009091E

PBEPBE/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 -79.3008089     -79.7099872     0.4091784     0.0000000 79.7099872
cm-1   13686.4     15814.9     -2128.5      
eV -2157.885 1.697 -2156.188 -2169.019 1.961 -2167.058 11.134 -0.264 10.870 0.000 2169.019
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).