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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3756445     -75.8088059     0.4331614     0.0000000 75.8088059
cm-1   648.9     885.9     -237.0      
eV -2051.076 0.080 -2050.995 -2062.863 0.110 -2062.753 11.787 -0.029 11.758 0.000 2062.863
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).