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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2970141     -75.6959543     0.3989402     0.0000000 75.6959543
cm-1   660.6     900.4     -239.8      
eV -2048.936 0.082 -2048.854 -2059.792 0.112 -2059.680 10.856 -0.030 10.826 0.000 2059.792
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).