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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0534280     -75.4618772     0.4084493     0.0000000 75.4618772
cm-1   561.7     896.0     -334.3      
eV -2042.308 0.070 -2042.238 -2053.422 0.111 -2053.311 11.114 -0.041 11.073 0.000 2053.422
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).