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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

M06-2X/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4352190     -75.8232340     0.3880149     0.0000000 75.8232340
cm-1   657.0     941.1     -284.1      
eV -2052.697 0.081 -2052.615 -2063.255 0.117 -2063.138 10.558 -0.035 10.523 0.000 2063.255
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).