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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for (aluminum dihydride)

2009091E

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -241.9463004     -242.2004827     0.2541822     0.0000000 242.2004827
cm-1   2566.2     2047.4     518.8      
eV -6583.694 0.318 -6583.375 -6590.610 0.254 -6590.356 6.917 0.064 6.981 0.000 6590.610
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).