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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)

2009091E

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -77.4309531     -77.7914449     0.3604918     0.0000000 77.7914449
cm-1   10156.7     10665.4     -508.7      
eV -2107.003 1.259 -2105.744 -2116.813 1.322 -2115.491 9.809 -0.063 9.746 0.000 2116.813
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).