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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(TQ)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3110674     -75.7227602     0.4116928     0.0000000 75.7227602
cm-1   678.3     943.4     -265.1      
eV -2049.318 0.084 -2049.234 -2060.521 0.117 -2060.404 11.203 -0.033 11.170 0.000 2060.521
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).