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

PBEPBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9556555     -75.3751126     0.4194571     0.0000000 75.3751126
cm-1   531.3     879.8     -348.5      
eV -2039.647 0.066 -2039.581 -2051.061 0.109 -2050.952 11.414 -0.043 11.371 0.000 2051.061
A scaling factor of 0.9535 was used for the vibrational zero-point energy (VZPE).