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=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -242.0399512     -242.4064452     0.3664940     0.0000000 242.4064452
cm-1   2847.4     3983.8     -1136.4      
eV -6586.242 0.353 -6585.889 -6596.215 0.494 -6595.721 9.973 -0.141 9.832 0.000 6596.215
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).