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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.0615772     -74.4463303     0.3847532     0.0000000 74.4463303
cm-1   536.7     913.0     -376.3      
eV -2015.318 0.067 -2015.251 -2025.788 0.113 -2025.674 10.470 -0.047 10.423 0.000 2025.788
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).