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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1102727     -75.3992504     0.2889777     0.0000000 75.3992504
cm-1   670.7     875.1     -204.4      
eV -2043.854 0.083 -2043.771 -2051.718 0.108 -2051.609 7.863 -0.025 7.838 0.000 2051.718
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).