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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 NH (Imidogen)

2009091E

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -54.6216575     -55.1195641     0.4979066     0.0000000 55.1195641
cm-1   1492.5     1618.3     -125.7      
eV -1486.331 0.185 -1486.146 -1499.880 0.201 -1499.679 13.549 -0.016 13.533 0.000 1499.880
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).