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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9736521     -242.3262628     0.3526107     0.0000000 242.3262628
cm-1   2799.1     3850.2     -1051.0      
eV -6584.438 0.347 -6584.091 -6594.033 0.477 -6593.556 9.595 -0.130 9.465 0.000 6594.033
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).