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

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2948075     -75.6871014     0.3922939     0.0000000 75.6871014
cm-1   665.6     900.1     -234.5      
eV -2048.876 0.083 -2048.793 -2059.551 0.112 -2059.439 10.675 -0.029 10.646 0.000 2059.551
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).