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 AlH3 (aluminum trihydride)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.4787616     -242.8625388     0.3837772     0.0000000 242.8625388
cm-1   2844.8     3826.2     -981.5      
eV -6598.183 0.353 -6597.830 -6608.626 0.474 -6608.151 10.443 -0.122 10.321 0.000 6608.626
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).