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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/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.8600340     -79.2706473     0.4106134     0.0000000 79.2706473
cm-1   13821.5     16104.2     -2282.8      
eV -2145.891 1.714 -2144.177 -2157.064 1.997 -2155.067 11.173 -0.283 10.890 0.000 2157.064
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).