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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 (Chlorine diatomic)

2009091E

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -919.9639254     -920.3791379     0.4152125     0.0000000 920.3791379
cm-1   268.8     233.3     35.5      
eV -25033.492 0.033 -25033.458 -25044.790 0.029 -25044.761 11.299 0.004 11.303 0.000 25044.790
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).