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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 C2H (Ethynyl radical)

2009091E

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.7226150     -76.1518677     0.4292527     0.0000000 76.1518677
cm-1   2992.1     3333.0     -340.9      
eV -2060.517 0.371 -2060.146 -2072.198 0.413 -2071.784 11.681 -0.042 11.638 0.000 2072.198
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).