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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5068350     -75.9081371     0.4013021     -75.4491958 0.4589413
cm-1   644.7     906.9     -262.2      
eV -2054.645 0.080 -2054.566 -2065.565 0.112 -2065.453 10.920 -0.033 10.887 -2053.077 12.488
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).