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

CCSD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3556787     -75.7863792     0.4307005     0.0000000 75.7863792
cm-1   652.0     892.8     -240.8      
eV -2050.532 0.081 -2050.451 -2062.252 0.111 -2062.142 11.720 -0.030 11.690 0.000 2062.252
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).