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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 NH2 (Amino radical)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -55.4656027     -55.8718980     0.4062953     0.0000000 55.8718980
cm-1   3596.9     4023.2     -426.3      
eV -1509.296 0.446 -1508.850 -1520.352 0.499 -1519.853 11.056 -0.053 11.003 0.000 1520.352
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).