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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2909748     -243.6472056     0.3562308     0.0000000 243.6472056
cm-1   2628.1     3687.3     -1059.2      
eV -6620.284 0.326 -6619.958 -6629.978 0.457 -6629.520 9.694 -0.131 9.562 0.000 6629.978
A scaling factor of 0.9595 was used for the vibrational zero-point energy (VZPE).