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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2=FULL/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -240.4840306     -240.7675206     0.2834900     0.0000000 240.7675206
cm-1   3453.2     4801.3     -1348.1      
eV -6543.903 0.428 -6543.475 -6551.617 0.595 -6551.022 7.714 -0.167 7.547 0.000 6551.617
A scaling factor of 0.8889 was used for the vibrational zero-point energy (VZPE).