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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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Electron Affinity calculation details for (Trichloromethyl anion)

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 2A1
Energy calculated at MP2/6-31+G**
  Neutral Anion Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total
Hartrees -1416.7576135     -1416.8148870     0.0572735    
cm-1   1588.2     1176.4     411.8  
eV -38551.935 0.197 -38551.738 -38553.494 0.146 -38553.348 1.558 0.051 1.610
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).