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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 C2H2 (Acetylene)

2009091E

CCSD(T)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.7171407     -77.1263703     0.4092296     0.0000000 77.1263703
cm-1   5232.1     5337.6     -105.5      
eV -2087.580 0.649 -2086.931 -2098.715 0.662 -2098.053 11.136 -0.013 11.123 0.000 2098.715
A scaling factor of 0.9712 was used for the vibrational zero-point energy (VZPE).