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(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3292664     -75.7529745     0.4237081     0.0000000 75.7529745
cm-1   648.0     889.6     -241.7      
eV -2049.814 0.080 -2049.733 -2061.343 0.110 -2061.233 11.530 -0.030 11.500 0.000 2061.343
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).