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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4676787     -75.8258362     0.3581575     0.0000000 75.8258362
cm-1   635.8     665.0     -29.3      
eV -2053.580 0.079 -2053.501 -2063.326 0.082 -2063.243 9.746 -0.004 9.742 0.000 2063.326
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).