Sorry. I lost your molecule. Please back up and try again.
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 Ar2+ (Argon diatomic cation)

2009091E

CCSD=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1053.3393236     -1053.8622233     0.5228997     0.0000000 1053.8622233
cm-1   125.4     7.6     117.7      
eV -28662.821 0.016 -28662.805 -28677.049 0.001 -28677.049 14.229 0.015 14.243 0.000 28677.049
A scaling factor of 0.9498 was used for the vibrational zero-point energy (VZPE).