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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

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.6500268     -76.0470120     0.3969852     0.0000000 76.0470120
cm-1   4033.6     4601.9     -568.3      
eV -2058.542 0.500 -2058.042 -2069.344 0.571 -2068.774 10.803 -0.070 10.732 0.000 2069.344
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).