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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5067742     -75.8981178     0.3913436     0.0000000 75.8981178
cm-1   649.3     905.6     -256.2      
eV -2054.644 0.081 -2054.563 -2065.293 0.112 -2065.181 10.649 -0.032 10.617 0.000 2065.293
A scaling factor of 0.9724 was used for the vibrational zero-point energy (VZPE).