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

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4728734     -75.8661981     0.3933247     0.0000000 75.8661981
cm-1   656.3     908.4     -252.1      
eV -2053.721 0.081 -2053.640 -2064.424 0.113 -2064.312 10.703 -0.031 10.672 0.000 2064.424
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).