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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 C2H2+ (acetylene cation)

2009091E

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.9035117     -77.3120075     0.4084957     0.0000000 77.3120075
cm-1   5529.6     5752.1     -222.4      
eV -2092.651 0.686 -2091.965 -2103.767 0.713 -2103.054 11.116 -0.028 11.088 0.000 2103.767
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).