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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 (Hydrogen cyanide)

2009091E

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9622364     -93.4605685     0.4983321     0.0000000 93.4605685
cm-1   3049.3     3477.6     -428.2      
eV -2529.631 0.378 -2529.253 -2543.191 0.431 -2542.760 13.560 -0.053 13.507 0.000 2543.191
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).