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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3705933     -75.7802920     0.4096988     0.0000000 75.7802920
cm-1   598.4     908.1     -309.7      
eV -2050.938 0.074 -2050.864 -2062.087 0.113 -2061.974 11.148 -0.038 11.110 0.000 2062.087
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).