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

QCISD(TQ)/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3124548     -75.7270111     0.4145564     0.0000000 75.7270111
cm-1   678.1     937.7     -259.6      
eV -2049.356 0.084 -2049.272 -2060.637 0.116 -2060.521 11.281 -0.032 11.248 0.000 2060.637
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).