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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9652656     -75.3989812     0.4337156     0.0000000 75.3989812
cm-1   653.6     940.0     -286.5      
eV -2039.909 0.081 -2039.828 -2051.711 0.117 -2051.594 11.802 -0.036 11.766 0.000 2051.711
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).