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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

HSEh1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -79.3124527     -79.7281512     0.4156985     0.0000000 79.7281512
cm-1   13453.8     15749.9     -2296.2      
eV -2158.202 1.668 -2156.534 -2169.513 1.953 -2167.561 11.312 -0.285 11.027 0.000 2169.513
A scaling factor of 0.9619 was used for the vibrational zero-point energy (VZPE).