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

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3737123     -75.7669774     0.3932651     0.0000000 75.7669774
cm-1   613.6     898.4     -284.8      
eV -2051.023 0.076 -2050.947 -2061.724 0.111 -2061.613 10.701 -0.035 10.666 0.000 2061.724
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).