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

B3LYPultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5043328     -75.9070225     0.4026897     0.0000000 75.9070225
cm-1   646.5     909.1     -262.7      
eV -2054.577 0.080 -2054.497 -2065.535 0.113 -2065.422 10.958 -0.033 10.925 0.000 2065.535
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).