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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.1994194     -74.4222012     0.2227818     0.0000000 74.4222012
cm-1   574.7     903.9     -329.2      
eV -2019.069 0.071 -2018.998 -2025.131 0.112 -2025.019 6.062 -0.041 6.021 0.000 2025.131
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).