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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

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1416.5752163     -1416.8569632     0.2817469     0.0000000 1416.8569632
cm-1   1872.5     1570.2     302.3      
eV -38546.972 0.232 -38546.740 -38554.639 0.195 -38554.444 7.667 0.037 7.704 0.000 38554.639
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).