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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4749487     -75.8710175     0.3960688     0.0000000 75.8710175
cm-1   650.7     915.5     -264.8      
eV -2053.778 0.081 -2053.697 -2064.555 0.114 -2064.442 10.778 -0.033 10.745 0.000 2064.555
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).