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/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -240.4762577     -240.7599009     0.2836432     0.0000000 240.7599009
cm-1   3377.9     4705.5     -1327.6      
eV -6543.692 0.419 -6543.273 -6551.410 0.583 -6550.827 7.718 -0.165 7.554 0.000 6551.410
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).