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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4315775     -75.8491755     0.4175981     0.0000000 75.8491755
cm-1   674.9     920.6     -245.8      
eV -2052.598 0.084 -2052.514 -2063.961 0.114 -2063.847 11.363 -0.030 11.333 0.000 2063.961
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).