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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBE1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9517780     -75.3560808     0.4043028     0.0000000 75.3560808
cm-1   568.7     901.6     -332.9      
eV -2039.542 0.071 -2039.471 -2050.543 0.112 -2050.431 11.002 -0.041 10.960 0.000 2050.543
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).