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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 C2H3+ (vinyl cation)

2009091E

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -77.1087552     -77.4270184     0.3182632     0.0000000 77.4270184
cm-1   7397.7     7825.9     -428.2      
eV -2098.236 0.917 -2097.319 -2106.896 0.970 -2105.926 8.660 -0.053 8.607 0.000 2106.896
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).