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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3174342     -243.6883040     0.3708698     0.0000000 243.6883040
cm-1   2758.6     3820.7     -1062.1      
eV -6621.004 0.342 -6620.662 -6631.096 0.474 -6630.622 10.092 -0.132 9.960 0.000 6631.096
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).