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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 GeO+ (Germanium monoxide cation)

2009091E

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2141.0009608     -2141.3879361     0.3869753     0.0000000 2141.3879361
cm-1   454.6     494.4     -39.8      
eV -58259.599 0.056 -58259.543 -58270.129 0.061 -58270.068 10.530 -0.005 10.525 0.000 58270.129
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).