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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3581180     -243.7391291     0.3810110     0.0000000 243.7391291
cm-1   2897.6     3903.0     -1005.4      
eV -6622.111 0.359 -6621.752 -6632.479 0.484 -6631.995 10.368 -0.125 10.243 0.000 6632.479
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).