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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 CH3NH3 (methyl ammonium radical)

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 -96.0167450     -96.1454826     0.1287376     0.0000000 96.1454826
cm-1   16784.9     15051.9     1733.0      
eV -2612.749 2.081 -2610.667 -2616.252 1.866 -2614.385 3.503 0.215 3.718 0.000 2616.252
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).