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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 Ne2+ (Neon diatomic cation)

2009091E

PBEPBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -257.0047313     -257.6698012     0.6650698     0.0000000 257.6698012
cm-1   150.1     55.0     95.1      
eV -6993.454 0.019 -6993.436 -7011.552 0.007 -7011.545 18.097 0.012 18.109 0.000 7011.552
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).