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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 GeCl (Germanium monochloride)

2009091E

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2535.0205271     -2535.2957224     0.2751953     0.0000000 2535.2957224
cm-1   237.6     184.4     53.2      
eV -68981.417 0.029 -68981.387 -68988.905 0.023 -68988.882 7.488 0.007 7.495 0.000 68988.905
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).