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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP3=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 -75.2952961     -75.6687629     0.3734668     0.0000000 75.6687629
cm-1   651.8     913.4     -261.6      
eV -2048.889 0.081 -2048.808 -2059.052 0.113 -2058.939 10.163 -0.032 10.130 0.000 2059.052
A scaling factor of 0.9403 was used for the vibrational zero-point energy (VZPE).