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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2988338     -75.6707569     0.3719231     0.0000000 75.6707569
cm-1   657.4     889.8     -232.5      
eV -2048.985 0.082 -2048.904 -2059.106 0.110 -2058.996 10.121 -0.029 10.092 0.000 2059.106
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).