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/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3.3781953     -3.7603160     0.3821208     0.0000000 3.7603160
cm-1   2901.5     3789.7     -888.2      
eV -91.925 0.360 -91.566 -102.323 0.470 -101.854 10.398 -0.110 10.288 0.000 102.323
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).