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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 (Nitrous acid)

2009091E

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -205.3928867     -205.7918015     0.3989148     0.0000000 205.7918015
cm-1   4355.1     4266.7     88.4      
eV -5589.025 0.540 -5588.485 -5599.880 0.529 -5599.351 10.855 0.011 10.866 0.000 5599.880
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).