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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

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.1709389     -76.5792567     0.4083177     0.0000000 76.5792567
cm-1   5284.2     5461.0     -176.8      
eV -2072.717 0.655 -2072.062 -2083.828 0.677 -2083.150 11.111 -0.022 11.089 0.000 2083.828
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).