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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2924853     -75.6828732     0.3903879     0.0000000 75.6828732
cm-1   674.5     914.3     -239.8      
eV -2048.813 0.084 -2048.729 -2059.436 0.113 -2059.322 10.623 -0.030 10.593 0.000 2059.436
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).