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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.5065314     -75.9076629     0.4011315     0.0000000 75.9076629
cm-1   645.7     907.6     -261.9      
eV -2054.637 0.080 -2054.557 -2065.553 0.113 -2065.440 10.915 -0.032 10.883 0.000 2065.553
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).