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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.4468078     -243.8133635     0.3665556     0.0000000 243.8133635
cm-1   2943.7     3954.5     -1010.8      
eV -6624.525 0.365 -6624.160 -6634.499 0.490 -6634.009 9.974 -0.125 9.849 0.000 6634.499
A scaling factor of 0.9471 was used for the vibrational zero-point energy (VZPE).