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 C2 (Carbon diatomic)

2009091408

B2PLYP=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9689297     -75.3931253     0.4241956     0.0000000 75.3931253
cm-1   584.9     912.1     -327.2      
eV -2040.008 0.073 -2039.936 -2051.551 0.113 -2051.438 11.543 -0.041 11.502 0.000 2051.551
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).