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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5012714     -75.8949087     0.3936373     0.0000000 75.8949087
cm-1   643.8     898.8     -255.1      
eV -2054.494 0.080 -2054.414 -2065.205 0.111 -2065.094 10.711 -0.032 10.680 0.000 2065.205
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).