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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 cation)

2009091E

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -56.1884915     -56.5571136     0.3686221     0.0000000 56.5571136
cm-1   6948.0     7287.7     -339.7      
eV -1528.967 0.861 -1528.105 -1538.997 0.904 -1538.094 10.031 -0.042 9.989 0.000 1538.997
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).