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

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3408471     -243.7165476     0.3757006     0.0000000 243.7165476
cm-1   3035.8     4005.3     -969.5      
eV -6621.641 0.376 -6621.265 -6631.865 0.497 -6631.368 10.223 -0.120 10.103 0.000 6631.865
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).