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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 cation)

2009091E

B3LYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9385132     -93.4284889     0.4899756     0.0000000 93.4284889
cm-1   3082.5     3516.1     -433.6      
eV -2528.986 0.382 -2528.603 -2542.318 0.436 -2541.883 13.333 -0.054 13.279 0.000 2542.318
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).