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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.6564009     -74.9542799     0.2978789     -74.5314575 0.4228224
cm-1   566.6     832.4     -265.8      
eV -2031.504 0.070 -2031.434 -2039.610 0.103 -2039.506 8.106 -0.033 8.073 -2028.104 11.506
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).