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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

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -76.9263726     -77.3371376     0.4107651     0.0000000 77.3371376
cm-1   5488.2     5675.4     -187.2      
eV -2093.273 0.680 -2092.593 -2104.451 0.704 -2103.747 11.177 -0.023 11.154 0.000 2104.451
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).