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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0132883     -75.4230945     0.4098062     0.0000000 75.4230945
cm-1   541.6     899.9     -358.3      
eV -2041.215 0.067 -2041.148 -2052.367 0.112 -2052.255 11.151 -0.044 11.107 0.000 2052.367
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).