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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0157730     -75.4169564     0.4011834     0.0000000 75.4169564
cm-1   556.7     886.4     -329.7      
eV -2041.283 0.069 -2041.214 -2052.200 0.110 -2052.090 10.917 -0.041 10.876 0.000 2052.200
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).