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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 C2 (Carbon diatomic)

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 -74.7814931     -75.2209358     0.4394427     0.0000000 75.2209358
cm-1   587.9     889.5     -301.6      
eV -2034.908 0.073 -2034.835 -2046.866 0.110 -2046.755 11.958 -0.037 11.920 0.000 2046.866
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).