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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 (cyanide anion)

2009091E

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -91.6308866     -92.2258488     0.5949622     0.0000000 92.2258488
cm-1   988.2     903.3     84.9      
eV -2493.403 0.123 -2493.281 -2509.593 0.112 -2509.481 16.190 0.011 16.200 0.000 2509.593
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).