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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

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.1931826     -78.5683900     0.3752075     0.0000000 78.5683900
cm-1   10297.7     10801.8     -504.1      
eV -2127.745 1.277 -2126.468 -2137.955 1.339 -2136.615 10.210 -0.062 10.147 0.000 2137.955
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).