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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/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 -75.4623050     -75.8510692     0.3887642     0.0000000 75.8510692
cm-1   668.4     915.6     -247.2      
eV -2053.434 0.083 -2053.351 -2064.013 0.114 -2063.899 10.579 -0.031 10.548 0.000 2064.013
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).