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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4097634     -75.7692238     0.3594604     0.0000000 75.7692238
cm-1   635.1     666.7     -31.5      
eV -2052.004 0.079 -2051.925 -2061.785 0.083 -2061.703 9.781 -0.004 9.778 0.000 2061.785
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).