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 HNO (Nitrosyl hydride)

2009091408

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.9138370     -129.2681681     0.3543311     0.0000000 129.2681681
cm-1   2902.0     2732.9     169.1      
eV -3507.924 0.360 -3507.564 -3517.566 0.339 -3517.227 9.642 0.021 9.663 0.000 3517.566
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).