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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4=FULL/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 -75.3776489     -75.8297075     0.4520586     0.0000000 75.8297075
cm-1   660.7     859.4     -198.7      
eV -2051.130 0.082 -2051.048 -2063.431 0.107 -2063.325 12.301 -0.025 12.277 0.000 2063.431
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).