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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

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.8181274     -77.2212583     0.4031309     0.0000000 77.2212583
cm-1   5479.7     5625.9     -146.2      
eV -2090.328 0.679 -2089.648 -2101.297 0.698 -2100.600 10.970 -0.018 10.952 0.000 2101.297
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).