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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4738240     -75.8628816     0.3890576     0.0000000 75.8628816
cm-1   646.3     904.3     -258.1      
eV -2053.747 0.080 -2053.667 -2064.334 0.112 -2064.222 10.587 -0.032 10.555 0.000 2064.334
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).