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

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4708683     -75.8687356     0.3978673     0.0000000 75.8687356
cm-1   653.8     907.9     -254.1      
eV -2053.667 0.081 -2053.586 -2064.493 0.113 -2064.381 10.827 -0.031 10.795 0.000 2064.493
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).