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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 CCl3- (Trichloromethyl anion)

2009091E

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1416.4960284     -1416.7853522     0.2893238     0.0000000 1416.7853522
cm-1   1875.0     1590.0     285.0      
eV -38544.817 0.232 -38544.585 -38552.690 0.197 -38552.493 7.873 0.035 7.908 0.000 38552.690
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).