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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

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.7660881     -76.1975870     0.4314989     0.0000000 76.1975870
cm-1   3856.0     4397.7     -541.7      
eV -2061.700 0.478 -2061.222 -2073.442 0.545 -2072.897 11.742 -0.067 11.675 0.000 2073.442
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).