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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 anion)

2009091E

CCSD/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.7890573     -93.2838816     0.4948243     0.0000000 93.2838816
cm-1   3072.3     3407.2     -335.0      
eV -2524.919 0.381 -2524.538 -2538.384 0.422 -2537.961 13.465 -0.042 13.423 0.000 2538.384
A scaling factor of 0.9534 was used for the vibrational zero-point energy (VZPE).