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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 LiS (Butane)

2009091E

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -405.4382227     -405.7274208     0.2891981     0.0000000 405.7274208
cm-1   164.1     274.5     -110.5      
eV -11032.535 0.020 -11032.515 -11040.405 0.034 -11040.371 7.869 -0.014 7.856 0.000 11040.405
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).