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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 (Bromine monoxide)

2009091E

M06-2X/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2648.9027407     -2649.2909028     0.3881621     0.0000000 2649.2909028
cm-1   448.3     348.4     99.9      
eV -72080.309 0.056 -72080.254 -72090.872 0.043 -72090.829 10.562 0.012 10.575 0.000 72090.872
A scaling factor of 0.9462 was used for the vibrational zero-point energy (VZPE).