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)

2009091408

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2745098     -75.7046165     0.4301067     0.0000000 75.7046165
cm-1   670.9     899.3     -228.4      
eV -2048.324 0.083 -2048.240 -2060.027 0.111 -2059.916 11.704 -0.028 11.675 0.000 2060.027
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).