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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2471728     -243.6373898     0.3902170     0.0000000 243.6373898
cm-1   3919.1     3861.0     58.0      
eV -6619.092 0.486 -6618.606 -6629.711 0.479 -6629.232 10.618 0.007 10.626 0.000 6629.711
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).