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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5090542     -75.9000615     0.3910073     0.0000000 75.9000615
cm-1   642.1     897.7     -255.6      
eV -2054.706 0.080 -2054.626 -2065.346 0.111 -2065.234 10.640 -0.032 10.608 0.000 2065.346
A scaling factor of 0.9673 was used for the vibrational zero-point energy (VZPE).