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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4647577     -75.8234811     0.3587234     0.0000000 75.8234811
cm-1   639.3     665.6     -26.3      
eV -2053.500 0.079 -2053.421 -2063.262 0.083 -2063.179 9.761 -0.003 9.758 0.000 2063.262
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).