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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9842680     -75.4315905     0.4473225     0.0000000 75.4315905
cm-1   658.4     942.4     -284.0      
eV -2040.426 0.082 -2040.344 -2052.598 0.117 -2052.481 12.172 -0.035 12.137 0.000 2052.598
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).