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

CISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3370183     -243.7063186     0.3693003     0.0000000 243.7063186
cm-1   2783.7     3768.0     -984.3      
eV -6621.537 0.345 -6621.192 -6631.586 0.467 -6631.119 10.049 -0.122 9.927 0.000 6631.586
A scaling factor of 0.9253 was used for the vibrational zero-point energy (VZPE).