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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 radical)

2009091E

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -55.4150966     -55.8271679     0.4120713     0.0000000 55.8271679
cm-1   3584.2     4022.9     -438.7      
eV -1507.921 0.444 -1507.477 -1519.134 0.499 -1518.636 11.213 -0.054 11.159 0.000 1519.134
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).