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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 cation)

2009091E

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.7254232     -76.1525141     0.4270908     0.0000000 76.1525141
cm-1   3120.5     3238.4     -117.9      
eV -2060.594 0.387 -2060.207 -2072.215 0.402 -2071.814 11.622 -0.015 11.607 0.000 2072.215
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).