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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3097704     -75.7419322     0.4321618     0.0000000 75.7419322
cm-1   638.3     838.9     -200.6      
eV -2049.283 0.079 -2049.204 -2061.043 0.104 -2060.939 11.760 -0.025 11.735 0.000 2061.043
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).