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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5109276     -75.9125661     0.4016386     0.0000000 75.9125661
cm-1   646.1     908.0     -261.9      
eV -2054.757 0.080 -2054.677 -2065.686 0.113 -2065.573 10.929 -0.032 10.897 0.000 2065.686
A scaling factor of 0.9689 was used for the vibrational zero-point energy (VZPE).