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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 cation)

2009091E

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.8059018     -76.2402866     0.4343848     0.0000000 76.2402866
cm-1   4182.3     4750.8     -568.5      
eV -2062.783 0.519 -2062.265 -2074.604 0.589 -2074.015 11.820 -0.070 11.750 0.000 2074.604
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).