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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 NO3 (Nitrogen trioxide)

2009091E

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -274.7243799     -275.0720510     0.3476711     0.0000000 275.0720510
cm-1   2600.9     2371.5     229.4      
eV -7475.631 0.322 -7475.308 -7485.091 0.294 -7484.797 9.461 0.028 9.489 0.000 7485.091
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).