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

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.4597981     -242.8409015     0.3811034     0.0000000 242.8409015
cm-1   2862.8     3779.4     -916.6      
eV -6597.667 0.355 -6597.312 -6608.037 0.469 -6607.568 10.370 -0.114 10.257 0.000 6608.037
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).