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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.8116428     -244.1944243     0.3827816     0.0000000 244.1944243
cm-1   2841.8     3834.0     -992.3      
eV -6634.452 0.352 -6634.100 -6644.868 0.475 -6644.393 10.416 -0.123 10.293 0.000 6644.868
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).