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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5065314     -75.9076622     0.4011308     -75.4488927 0.4587696
cm-1   645.5     907.3     -261.9      
eV -2054.637 0.080 -2054.557 -2065.553 0.112 -2065.440 10.915 -0.032 10.883 -2053.069 12.484
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).