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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBE1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3940594     -75.7850202     0.3909607     0.0000000 75.7850202
cm-1   660.1     915.6     -255.5      
eV -2051.577 0.082 -2051.495 -2062.215 0.114 -2062.102 10.639 -0.032 10.607 0.000 2062.215
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).