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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 LiBr (Lithium Bromide)

2009091E

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2581.5311982     -2581.8658428     0.3346446     0.0000000 2581.8658428
cm-1   123.3     256.1     -132.8      
eV -70247.036 0.015 -70247.021 -70256.143 0.032 -70256.111 9.106 -0.016 9.090 0.000 70256.143
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).