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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

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.8455111     -93.3347857     0.4892746     0.0000000 93.3347857
cm-1   3057.6     3393.1     -335.5      
eV -2526.455 0.379 -2526.076 -2539.769 0.421 -2539.348 13.314 -0.042 13.272 0.000 2539.769
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).