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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 CN- (cyanide anion)

2009091E

HF/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 -91.6479902     -92.2421796     0.5941894     0.0000000 92.2421796
cm-1   989.7     919.8     69.9      
eV -2493.869 0.123 -2493.746 -2510.037 0.114 -2509.923 16.169 0.009 16.177 0.000 2510.037
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).