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 Li2 (Lithium diatomic)

2009091408

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8262698     -15.0094042     0.1831344     0.0000000 15.0094042
cm-1   114.3     161.3     -47.0      
eV -403.443 0.014 -403.429 -408.427 0.020 -408.407 4.983 -0.006 4.978 0.000 408.427
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).