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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4795907     -75.8740289     0.3944382     0.0000000 75.8740289
cm-1   596.4     884.5     -288.1      
eV -2053.904 0.074 -2053.830 -2064.637 0.110 -2064.528 10.733 -0.036 10.697 0.000 2064.637
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).