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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

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5080404     -75.9387017     0.4306613     0.0000000 75.9387017
cm-1   3620.3     4204.7     -584.4      
eV -2054.678 0.449 -2054.229 -2066.397 0.521 -2065.876 11.719 -0.072 11.646 0.000 2066.397
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).