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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4601708     -75.8638301     0.4036593     0.0000000 75.8638301
cm-1   587.7     899.1     -311.3      
eV -2053.376 0.073 -2053.303 -2064.360 0.111 -2064.248 10.984 -0.039 10.946 0.000 2064.360
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).