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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

B3LYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9788703     -76.4446436     0.4657733     0.0000000 76.4446436
cm-1   3923.7     4521.2     -597.4      
eV -2067.490 0.486 -2067.004 -2080.165 0.561 -2079.604 12.674 -0.074 12.600 0.000 2080.165
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).