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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 CCl (carbon monochloride)

2009091E

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.2803519     -497.5949443     0.3145924     0.0000000 497.5949443
cm-1   549.1     421.5     127.7      
eV -13531.687 0.068 -13531.618 -13540.247 0.052 -13540.195 8.560 0.016 8.576 0.000 13540.247
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).