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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 LiCl (lithium chloride)

2009091E

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -467.2615211     -467.6100763     0.3485552     0.0000000 467.6100763
cm-1   148.3     301.5     -153.2      
eV -12714.833 0.018 -12714.814 -12724.317 0.037 -12724.280 9.485 -0.019 9.466 0.000 12724.317
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).