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

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4504336     -75.8441982     0.3937646     0.0000000 75.8441982
cm-1   647.9     911.5     -263.7      
eV -2053.111 0.080 -2053.030 -2063.826 0.113 -2063.713 10.715 -0.033 10.682 0.000 2063.826
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).