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/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8237132     -244.2077149     0.3840017     0.0000000 244.2077149
cm-1   2857.5     3875.3     -1017.8      
eV -6634.781 0.354 -6634.426 -6645.230 0.480 -6644.749 10.449 -0.126 10.323 0.000 6645.230
A scaling factor of 0.9592 was used for the vibrational zero-point energy (VZPE).