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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9556555     -75.3751126     0.4194571     0.0000000 75.3751126
cm-1   552.2     914.3     -362.1      
eV -2039.647 0.068 -2039.579 -2051.061 0.113 -2050.948 11.414 -0.045 11.369 0.000 2051.061
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).