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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

wB97X-D/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9554778     -76.4095076     0.4540298     0.0000000 76.4095076
cm-1   4211.4     4777.7     -566.2      
eV -2066.854 0.522 -2066.332 -2079.208 0.592 -2078.616 12.355 -0.070 12.285 0.000 2079.208
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).