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/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4416173     -75.8594544     0.4178372     0.0000000 75.8594544
cm-1   675.4     921.3     -245.9      
eV -2052.871 0.084 -2052.787 -2064.241 0.114 -2064.127 11.370 -0.030 11.339 0.000 2064.241
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).