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

HF/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -10.3076665     -10.5928702     0.2852037     0.0000000 10.5928702
cm-1   599.6     810.9     -211.3      
eV -280.486 0.074 -280.412 -288.247 0.101 -288.146 7.761 -0.026 7.735 0.000 288.247
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).