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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1194596     -75.4057843     0.2863247     0.0000000 75.4057843
cm-1   661.9     865.0     -203.1      
eV -2044.104 0.082 -2044.022 -2051.896 0.107 -2051.788 7.791 -0.025 7.766 0.000 2051.896
A scaling factor of 0.9084 was used for the vibrational zero-point energy (VZPE).