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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 C2N2 (Cyanogen)

2009091E

TPSSh/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 -185.2052102     -185.6723065     0.4670963     0.0000000 185.6723065
cm-1   3115.9     3456.2     -340.3      
eV -5039.690 0.386 -5039.304 -5052.400 0.429 -5051.972 12.710 -0.042 12.668 0.000 5052.400
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).