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Calculated Ionization Energy for for AlH3 (aluminum trihydride)

2009091408

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -243.7899070     -244.1686722     0.3787653     0.0000000 244.1686722
cm-1   2833.8     3734.6     -900.9      
eV -6633.861 0.351 -6633.509 -6644.167 0.463 -6643.704 10.307 -0.112 10.195 0.000 6644.167
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).