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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

TPSSh/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5167710     -75.9129310     0.3961601     0.0000000 75.9129310
cm-1   642.3     902.7     -260.4      
eV -2054.916 0.080 -2054.836 -2065.696 0.112 -2065.584 10.780 -0.032 10.748 0.000 2065.696
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).