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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7486656     -244.1316744     0.3830088     0.0000000 244.1316744
cm-1   2841.0     3734.9     -893.8      
eV -6632.739 0.352 -6632.386 -6643.161 0.463 -6642.698 10.422 -0.111 10.311 0.000 6643.161
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).