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

G3B3

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4524340     -75.8911440     0.4387100     0.0000000 75.8911440
cm-1   669.2     945.2     -276.0      
eV -2053.165 0.083 -2053.082 -2065.103 0.117 -2064.986 11.938 -0.034 11.904 0.000 2065.103
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).