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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 anion)

2009091E

B3LYPultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9797824     -76.4339334     0.4541510     0.0000000 76.4339334
cm-1   3978.8     4518.1     -539.2      
eV -2067.515 0.493 -2067.022 -2079.873 0.560 -2079.313 12.358 -0.067 12.291 0.000 2079.873
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).