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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 NH3- (Ammonia anion)

2009091E

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -55.8644560     -56.2540746     0.3896186     0.0000000 56.2540746
cm-1   6885.6     7272.7     -387.1      
eV -1520.149 0.854 -1519.295 -1530.751 0.902 -1529.850 10.602 -0.048 10.554 0.000 1530.751
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).