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/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 -243.3758601     -243.7630388     0.3871788     0.0000000 243.7630388
cm-1   2934.9     3898.4     -963.5      
eV -6622.594 0.364 -6622.230 -6633.130 0.483 -6632.646 10.536 -0.119 10.416 0.000 6633.130
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).