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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBE1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4040125     -75.7998821     0.3958695     0.0000000 75.7998821
cm-1   656.2     918.5     -262.3      
eV -2051.848 0.081 -2051.766 -2062.620 0.114 -2062.506 10.772 -0.033 10.740 0.000 2062.620
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).