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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 C2H6+ (ethane cation)

2009091E

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -79.1155006     -79.5428940     0.4273933     0.0000000 79.5428940
cm-1   14768.3     15815.2     -1047.0      
eV -2152.842 1.831 -2151.011 -2164.472 1.961 -2162.511 11.630 -0.130 11.500 0.000 2164.472
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).