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/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.4913417     -74.8420108     0.3506690     0.0000000 74.8420108
cm-1   529.5     911.6     -382.0      
eV -2027.012 0.066 -2026.947 -2036.555 0.113 -2036.442 9.542 -0.047 9.495 0.000 2036.555
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).