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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

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.7224811     -77.1269898     0.4045087     0.0000000 77.1269898
cm-1   5436.5     5581.4     -145.0      
eV -2087.725 0.674 -2087.051 -2098.732 0.692 -2098.040 11.007 -0.018 10.989 0.000 2098.732
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).