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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

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.8144415     -77.2230161     0.4085746     0.0000000 77.2230161
cm-1   5513.4     5707.5     -194.2      
eV -2090.227 0.684 -2089.544 -2101.345 0.708 -2100.637 11.118 -0.024 11.094 0.000 2101.345
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).