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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.2510481     -243.5953007     0.3442525     0.0000000 243.5953007
cm-1   2780.4     3808.7     -1028.3      
eV -6619.198 0.345 -6618.853 -6628.565 0.472 -6628.093 9.368 -0.127 9.240 0.000 6628.565
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).