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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 (Mercapto radical)

2009091E

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -395.9804224     -396.3353696     0.3549472     0.0000000 396.3353696
cm-1   1218.3     1265.3     -47.0      
eV -10775.175 0.151 -10775.024 -10784.834 0.157 -10784.677 9.659 -0.006 9.653 0.000 10784.834
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).