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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3368328     -243.7072334     0.3704006     0.0000000 243.7072334
cm-1   2880.4     3881.9     -1001.6      
eV -6621.532 0.357 -6621.175 -6631.611 0.481 -6631.130 10.079 -0.124 9.955 0.000 6631.611
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).