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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 C2HF3 (Trifluoroethylene)

2009091E

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -375.2335592     -375.5977174     0.3641581     0.0000000 375.5977174
cm-1   6337.5     6163.6     173.9      
eV -10210.624 0.786 -10209.839 -10220.534 0.764 -10219.769 9.909 0.022 9.931 0.000 10220.534
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).