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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3137498     -75.7607935     0.4470437     0.0000000 75.7607935
cm-1   668.3     894.0     -225.8      
eV -2049.391 0.083 -2049.309 -2061.556 0.111 -2061.445 12.165 -0.028 12.137 0.000 2061.556
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).