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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

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -205.1202580     -205.5162223     0.3959643     0.0000000 205.5162223
cm-1   4427.0     4360.4     66.6      
eV -5581.606 0.549 -5581.057 -5592.381 0.541 -5591.840 10.775 0.008 10.783 0.000 5592.381
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).