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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

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -77.7834015     -78.1610480     0.3776466     0.0000000 78.1610480
cm-1   10360.7     10902.7     -542.0      
eV -2116.594 1.285 -2115.309 -2126.870 1.352 -2125.519 10.276 -0.067 10.209 0.000 2126.870
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).