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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)

2009091E

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -56.1313241     -56.4981469     0.3668228     0.0000000 56.4981469
cm-1   6940.7     7292.9     -352.2      
eV -1527.411 0.861 -1526.550 -1537.393 0.904 -1536.489 9.982 -0.044 9.938 0.000 1537.393
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).