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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 (Nitrogen dioxide)

2009091E

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -204.6258468     -204.9950545     0.3692077     0.0000000 204.9950545
cm-1   2093.7     1618.9     474.7      
eV -5568.152 0.260 -5567.893 -5578.199 0.201 -5577.998 10.047 0.059 10.106 0.000 5578.199
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).