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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

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.8372545     -76.2932372     0.4559827     0.0000000 76.2932372
cm-1   3984.3     4499.5     -515.2      
eV -2063.637 0.494 -2063.143 -2076.045 0.558 -2075.487 12.408 -0.064 12.344 0.000 2076.045
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).