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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

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 -75.9683459     -76.4233535     0.4550076     0.0000000 76.4233535
cm-1   3985.1     4562.5     -577.5      
eV -2067.204 0.494 -2066.710 -2079.585 0.566 -2079.020 12.381 -0.072 12.310 0.000 2079.585
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).