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

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.4997517     -242.8897505     0.3899987     0.0000000 242.8897505
cm-1   2745.9     3854.9     -1109.0      
eV -6598.754 0.340 -6598.413 -6609.366 0.478 -6608.888 10.612 -0.138 10.475 0.000 6609.366
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).