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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 HCN (Hydrogen cyanide)

2009091E

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9552939     -93.4520186     0.4967247     0.0000000 93.4520186
cm-1   3062.7     3494.6     -431.9      
eV -2529.442 0.380 -2529.062 -2542.959 0.433 -2542.525 13.517 -0.054 13.463 0.000 2542.959
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).