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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

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -115.3180487     -115.6079360     0.2898872     0.0000000 115.6079360
cm-1   9002.8     9013.3     -10.5      
eV -3137.964 1.116 -3136.847 -3145.852 1.118 -3144.734 7.888 -0.001 7.887 0.000 3145.852
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).