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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2980289     -75.6687553     0.3707264     0.0000000 75.6687553
cm-1   666.1     939.9     -273.7      
eV -2048.964 0.083 -2048.881 -2059.052 0.117 -2058.935 10.088 -0.034 10.054 0.000 2059.052
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).