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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4652425     -75.8601795     0.3949371     0.0000000 75.8601795
cm-1   655.1     910.7     -255.5      
eV -2053.514 0.081 -2053.432 -2064.260 0.113 -2064.148 10.747 -0.032 10.715 0.000 2064.260
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).