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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 HCCH- (acetylene anion)

2009091E

CCSD(T)/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.7930665     -77.2109968     0.4179303     0.0000000 77.2109968
cm-1   5427.3     5585.6     -158.3      
eV -2089.646 0.673 -2088.973 -2101.018 0.693 -2100.326 11.372 -0.020 11.353 0.000 2101.018
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).