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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 C2H4+ (Ethylene cation)

2009091E

M06-2X/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.1685024     -78.5438056     0.3753032     0.0000000 78.5438056
cm-1   10831.6     11230.4     -398.8      
eV -2127.073 1.343 -2125.730 -2137.286 1.392 -2135.893 10.213 -0.049 10.163 0.000 2137.286
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).