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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9680449     -75.3921834     0.4241384     0.0000000 75.3921834
cm-1   584.9     911.9     -327.0      
eV -2039.984 0.073 -2039.912 -2051.526 0.113 -2051.413 11.541 -0.041 11.501 0.000 2051.526
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).