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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 C3H3- (Propargyl anion)

2009091E

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.9669727     -115.2653143     0.2983417     0.0000000 115.2653143
cm-1   9034.5     8413.8     620.7      
eV -3128.410 1.120 -3127.290 -3136.529 1.043 -3135.486 8.118 0.077 8.195 0.000 3136.529
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).