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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 (Amino cation)

2009091E

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -55.4773737     -55.8842580     0.4068843     0.0000000 55.8842580
cm-1   3565.2     4004.3     -439.1      
eV -1509.616 0.442 -1509.174 -1520.688 0.496 -1520.192 11.072 -0.054 11.017 0.000 1520.688
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).