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

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.0445721     -242.4149196     0.3703476     0.0000000 242.4149196
cm-1   2799.0     3920.8     -1121.8      
eV -6586.368 0.347 -6586.021 -6596.445 0.486 -6595.959 10.078 -0.139 9.939 0.000 6596.445
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).