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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

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9518121     -76.4114109     0.4595988     0.0000000 76.4114109
cm-1   3959.1     4524.2     -565.1      
eV -2066.754 0.491 -2066.263 -2079.260 0.561 -2078.699 12.506 -0.070 12.436 0.000 2079.260
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).