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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

mPW1PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7806494     -244.1618799     0.3812304     0.0000000 244.1618799
cm-1   2836.3     3707.5     -871.2      
eV -6633.609 0.352 -6633.257 -6643.983 0.460 -6643.523 10.374 -0.108 10.266 0.000 6643.983
A scaling factor of 0.9466 was used for the vibrational zero-point energy (VZPE).