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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

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.9813329     -76.5122766     0.5309437     0.0000000 76.5122766
cm-1   3432.6     3053.9     378.7      
eV -2067.557 0.426 -2067.132 -2082.005 0.379 -2081.626 14.448 0.047 14.495 0.000 2082.005
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).