return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0941349     -75.4720039     0.3778690     0.0000000 75.4720039
cm-1   666.0     818.8     -152.8      
eV -2043.415 0.083 -2043.333 -2053.698 0.102 -2053.596 10.282 -0.019 10.263 0.000 2053.698
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).