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

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4538462     -75.8396999     0.3858537     0.0000000 75.8396999
cm-1   646.6     904.5     -257.9      
eV -2053.204 0.080 -2053.123 -2063.703 0.112 -2063.591 10.500 -0.032 10.468 0.000 2063.703
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).