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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3379507     -243.7172542     0.3793035     0.0000000 243.7172542
cm-1   2883.1     3924.0     -1040.9      
eV -6621.562 0.357 -6621.205 -6631.884 0.487 -6631.397 10.321 -0.129 10.192 0.000 6631.884
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).