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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8060794     -244.1959112     0.3898319     0.0000000 244.1959112
cm-1   2844.9     3935.0     -1090.1      
eV -6634.301 0.353 -6633.948 -6644.909 0.488 -6644.421 10.608 -0.135 10.473 0.000 6644.909
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).