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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3390722     -243.7137562     0.3746839     0.0000000 243.7137562
cm-1   2955.5     3926.1     -970.6      
eV -6621.593 0.366 -6621.226 -6631.789 0.487 -6631.302 10.196 -0.120 10.075 0.000 6631.789
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).