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/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5189352     -75.9138069     0.3948717     0.0000000 75.9138069
cm-1   644.2     903.0     -258.8      
eV -2054.975 0.080 -2054.895 -2065.720 0.112 -2065.608 10.745 -0.032 10.713 0.000 2065.720
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).