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

MP2/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3588117     -243.7403258     0.3815141     0.0000000 243.7403258
cm-1   2984.6     3941.8     -957.2      
eV -6622.130 0.370 -6621.760 -6632.512 0.489 -6632.023 10.382 -0.119 10.263 0.000 6632.512
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).