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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

CCSD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.3524899     -243.7328607     0.3803708     0.0000000 243.7328607
cm-1   2859.4     3838.4     -979.0      
eV -6621.958 0.355 -6621.603 -6632.308 0.476 -6631.833 10.350 -0.121 10.229 0.000 6632.308
A scaling factor of 0.9473 was used for the vibrational zero-point energy (VZPE).