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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 HCCl (Silicon monobromide)

2009091E

BLYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2863.3977443     -2863.6583313     0.2605870     0.0000000 2863.6583313
cm-1   246.9     192.4     54.6      
eV -77917.015 0.031 -77916.985 -77924.106 0.024 -77924.082 7.091 0.007 7.098 0.000 77924.106
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).