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

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3404147     -75.7548459     0.4144312     0.0000000 75.7548459
cm-1   651.5     885.6     -234.1      
eV -2050.117 0.081 -2050.036 -2061.394 0.110 -2061.284 11.277 -0.029 11.248 0.000 2061.394
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).