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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 (water anion)

2009091E

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9441902     -76.3885443     0.4443541     0.0000000 76.3885443
cm-1   3884.4     4433.9     -549.5      
eV -2066.547 0.482 -2066.065 -2078.638 0.550 -2078.088 12.091 -0.068 12.023 0.000 2078.638
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).