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

QCISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3380073     -243.7084682     0.3704609     0.0000000 243.7084682
cm-1   2867.9     3871.9     -1004.0      
eV -6621.564 0.356 -6621.208 -6631.645 0.480 -6631.165 10.081 -0.124 9.956 0.000 6631.645
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).