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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 (Ethynyl anion)

2009091E

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9732786     -76.3749012     0.4016226     0.0000000 76.3749012
cm-1   3228.2     3420.6     -192.3      
eV -2067.338 0.400 -2066.938 -2078.267 0.424 -2077.843 10.929 -0.024 10.905 0.000 2078.267
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).