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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=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 -243.3248970     -243.6991722     0.3742752     0.0000000 243.6991722
cm-1   2918.7     3944.7     -1026.0      
eV -6621.207 0.362 -6620.845 -6631.392 0.489 -6630.903 10.185 -0.127 10.057 0.000 6631.392
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).