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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HSEh1PBE/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 -75.4150909     -75.8092435     0.3941526     0.0000000 75.8092435
cm-1   652.1     913.3     -261.2      
eV -2052.149 0.081 -2052.068 -2062.874 0.113 -2062.761 10.725 -0.032 10.693 0.000 2062.874
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).