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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5005523     -75.8904716     0.3899193     0.0000000 75.8904716
cm-1   641.6     900.6     -259.0      
eV -2054.475 0.080 -2054.395 -2065.085 0.112 -2064.973 10.610 -0.032 10.578 0.000 2065.085
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).