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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

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.6870226     -93.1661065     0.4790839     0.0000000 93.1661065
cm-1   3072.4     3366.9     -294.5      
eV -2522.142 0.381 -2521.761 -2535.179 0.417 -2534.761 13.037 -0.037 13.000 0.000 2535.179
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).