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

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5052055     -75.8937495     0.3885440     0.0000000 75.8937495
cm-1   639.4     897.9     -258.5      
eV -2054.601 0.079 -2054.522 -2065.174 0.111 -2065.063 10.573 -0.032 10.541 0.000 2065.174
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).