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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

HSEh1PBE/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.1390216     -78.5163613     0.3773397     0.0000000 78.5163613
cm-1   10691.2     11203.6     -512.4      
eV -2126.271 1.326 -2124.945 -2136.539 1.389 -2135.150 10.268 -0.064 10.204 0.000 2136.539
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).