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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0228080     -75.4194343     0.3966263     0.0000000 75.4194343
cm-1   562.2     882.5     -320.3      
eV -2041.474 0.070 -2041.405 -2052.267 0.109 -2052.158 10.793 -0.040 10.753 0.000 2052.267
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).