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

HF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2673758     -243.6201442     0.3527684     -243.2258380 0.3943062
cm-1   2797.1     3858.1     -1061.0      
eV -6619.642 0.347 -6619.295 -6629.241 0.478 -6628.763 9.599 -0.132 9.468 -6618.512 10.730
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).