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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4232604     -75.8372100     0.4139496     0.0000000 75.8372100
cm-1   646.7     884.3     -237.7      
eV -2052.371 0.080 -2052.291 -2063.635 0.110 -2063.526 11.264 -0.029 11.235 0.000 2063.635
A scaling factor of 0.9585 was used for the vibrational zero-point energy (VZPE).