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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

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9048691     -93.3983609     0.4934919     0.0000000 93.3983609
cm-1   3070.4     3451.8     -381.5      
eV -2528.070 0.381 -2527.689 -2541.499 0.428 -2541.071 13.429 -0.047 13.381 0.000 2541.499
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).