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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5124918     -75.9065025     0.3940107     0.0000000 75.9065025
cm-1   644.2     895.9     -251.7      
eV -2054.799 0.080 -2054.720 -2065.521 0.111 -2065.410 10.722 -0.031 10.690 0.000 2065.521
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).