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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4358956     -75.8338459     0.3979503     0.0000000 75.8338459
cm-1   609.2     892.5     -283.2      
eV -2052.715 0.076 -2052.640 -2063.544 0.111 -2063.433 10.829 -0.035 10.794 0.000 2063.544
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).