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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 (Germanium monoxide)

2009091E

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2151.8710542     -2152.2719393     0.4008852     0.0000000 2152.2719393
cm-1   430.3     501.2     -70.9      
eV -58555.389 0.053 -58555.336 -58566.298 0.062 -58566.236 10.909 -0.009 10.900 0.000 58566.298
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).