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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 BrF- (bromine fluoride anion)

2009091E

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2669.1445871     -2669.5703952     0.4258081     0.0000000 2669.5703952
cm-1   380.9     324.4     56.5      
eV -72631.118 0.047 -72631.071 -72642.705 0.040 -72642.665 11.587 0.007 11.594 0.000 72642.705
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).