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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 HCN (Hydrogen cyanide)

2009091E

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9411409     -93.4306762     0.4895353     0.0000000 93.4306762
cm-1   3015.0     3443.0     -428.0      
eV -2529.057 0.374 -2528.683 -2542.378 0.427 -2541.951 13.321 -0.053 13.268 0.000 2542.378
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).