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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

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -56.2128688     -56.5888580     0.3759892     0.0000000 56.5888580
cm-1   6916.2     7255.6     -339.4      
eV -1529.630 0.858 -1528.772 -1539.861 0.900 -1538.962 10.231 -0.042 10.189 0.000 1539.861
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).