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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.4307960     -243.8109997     0.3802037     0.0000000 243.8109997
cm-1   3106.8     3924.0     -817.2      
eV -6624.089 0.385 -6623.704 -6634.435 0.487 -6633.948 10.346 -0.101 10.245 0.000 6634.435
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).