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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/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 -75.4460570     -75.8670399     0.4209829     0.0000000 75.8670399
cm-1   645.3     884.7     -239.4      
eV -2052.992 0.080 -2052.912 -2064.447 0.110 -2064.337 11.456 -0.030 11.426 0.000 2064.447
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).