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

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3886626     -75.7782641     0.3896014     0.0000000 75.7782641
cm-1   651.7     912.1     -260.4      
eV -2051.430 0.081 -2051.349 -2062.031 0.113 -2061.918 10.602 -0.032 10.569 0.000 2062.031
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).