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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7900977     -244.1863553     0.3962576     0.0000000 244.1863553
cm-1   3087.8     3853.1     -765.2      
eV -6633.866 0.383 -6633.483 -6644.649 0.478 -6644.171 10.783 -0.095 10.688 0.000 6644.649
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).