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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 NOH (Hydroxyimidogen)

2009091E

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9700179     -130.3457626     0.3757447     0.0000000 130.3457626
cm-1   2732.9     2777.7     -44.9      
eV -3536.664 0.339 -3536.325 -3546.889 0.344 -3546.544 10.225 -0.006 10.219 0.000 3546.889
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).