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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

PBE1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4684715     -75.8925675     0.4240960     0.0000000 75.8925675
cm-1   3670.6     4245.5     -574.9      
eV -2053.602 0.455 -2053.146 -2065.142 0.526 -2064.615 11.540 -0.071 11.469 0.000 2065.142
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).