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

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8240336     -15.0182077     0.1941741     0.0000000 15.0182077
cm-1   114.8     164.0     -49.1      
eV -403.382 0.014 -403.368 -408.666 0.020 -408.646 5.284 -0.006 5.278 0.000 408.666
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).