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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 F2- (flourine diatomic anion)

2009091E

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -195.5333252     -195.9816246     0.4482994     0.0000000 195.9816246
cm-1   736.1     684.7     51.4      
eV -5320.732 0.091 -5320.641 -5332.931 0.085 -5332.846 12.199 0.006 12.205 0.000 5332.931
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).