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/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4532088     -75.8750306     0.4218218     0.0000000 75.8750306
cm-1   648.3     888.1     -239.8      
eV -2053.186 0.080 -2053.106 -2064.665 0.110 -2064.554 11.478 -0.030 11.449 0.000 2064.665
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).