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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

HSEh1PBE/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2151.4581071     -2151.8645224     0.4064153     0.0000000 2151.8645224
cm-1   403.4     478.3     -74.9      
eV -58544.152 0.050 -58544.102 -58555.212 0.059 -58555.152 11.059 -0.009 11.050 0.000 58555.212
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).