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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

wB97X-D/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 -75.4742002     -75.8632589     0.3890588     0.0000000 75.8632589
cm-1   645.0     903.7     -258.7      
eV -2053.757 0.080 -2053.677 -2064.344 0.112 -2064.232 10.587 -0.032 10.555 0.000 2064.344
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).