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

CCSD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3265547     -243.6978044     0.3712498     0.0000000 243.6978044
cm-1   2834.6     3921.9     -1087.3      
eV -6621.252 0.351 -6620.901 -6631.355 0.486 -6630.868 10.102 -0.135 9.967 0.000 6631.355
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).