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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3068964     -75.7385732     0.4316768     0.0000000 75.7385732
cm-1   638.1     839.0     -201.0      
eV -2049.205 0.079 -2049.126 -2060.951 0.104 -2060.847 11.747 -0.025 11.722 0.000 2060.951
A scaling factor of 0.9669 was used for the vibrational zero-point energy (VZPE).