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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

MP2=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.8132798     -77.2385904     0.4253106     0.0000000 77.2385904
cm-1   5498.1     5598.3     -100.2      
eV -2090.196 0.682 -2089.514 -2101.769 0.694 -2101.075 11.573 -0.012 11.561 0.000 2101.769
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).