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/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4207582     -75.8321597     0.4114016     0.0000000 75.8321597
cm-1   643.1     884.7     -241.6      
eV -2052.303 0.080 -2052.223 -2063.498 0.110 -2063.388 11.195 -0.030 11.165 0.000 2063.498
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).