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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4710890     -75.8569586     0.3858697     0.0000000 75.8569586
cm-1   704.0     957.9     -253.9      
eV -2053.673 0.087 -2053.585 -2064.173 0.119 -2064.054 10.500 -0.031 10.469 0.000 2064.173
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).