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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4827103     -75.8720950     0.3893847     0.0000000 75.8720950
cm-1   664.4     910.7     -246.3      
eV -2053.989 0.082 -2053.907 -2064.585 0.113 -2064.472 10.596 -0.031 10.565 0.000 2064.585
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).