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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4704697     -75.8725183     0.4020486     0.0000000 75.8725183
cm-1   581.9     867.8     -285.9      
eV -2053.656 0.072 -2053.584 -2064.596 0.108 -2064.489 10.940 -0.035 10.905 0.000 2064.596
A scaling factor of 0.9613 was used for the vibrational zero-point energy (VZPE).