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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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.9481494     -77.3623448     0.4141954     0.0000000 77.3623448
cm-1   5515.7     5713.7     -198.0      
eV -2093.866 0.684 -2093.182 -2105.136 0.708 -2104.428 11.271 -0.025 11.246 0.000 2105.136
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).