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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 H2O+ (water cation)

2009091E

CCD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.8646599     -76.3223731     0.4577132     0.0000000 76.3223731
cm-1   3978.2     4516.5     -538.4      
eV -2064.382 0.493 -2063.889 -2076.837 0.560 -2076.277 12.455 -0.067 12.388 0.000 2076.837
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).