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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4687263     -75.8670832     0.3983569     0.0000000 75.8670832
cm-1   647.4     909.1     -261.7      
eV -2053.608 0.080 -2053.528 -2064.448 0.113 -2064.336 10.840 -0.032 10.807 0.000 2064.448
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).