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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 BrO- (Bromine monoxide anion)

2009091E

B2PLYP=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 -2648.3788277     -2648.7494365     0.3706088     0.0000000 2648.7494365
cm-1   431.0     333.2     97.8      
eV -72066.053 0.053 -72065.999 -72076.138 0.041 -72076.096 10.085 0.012 10.097 0.000 72076.138
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).