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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

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.1218050     -78.4970401     0.3752351     0.0000000 78.4970401
cm-1   10300.4     10747.6     -447.2      
eV -2125.802 1.277 -2124.525 -2136.013 1.333 -2134.681 10.211 -0.055 10.155 0.000 2136.013
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).