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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 GeF+ (Germanium monofluoride cation)

2009091E

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2174.7984435     -2175.0627329     0.2642894     0.0000000 2175.0627329
cm-1   406.6     345.7     60.9      
eV -59179.275 0.050 -59179.225 -59186.467 0.043 -59186.424 7.192 0.008 7.199 0.000 59186.467
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).