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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2996191     -75.6735000     0.3738809     0.0000000 75.6735000
cm-1   661.0     927.2     -266.2      
eV -2049.007 0.082 -2048.925 -2059.181 0.115 -2059.066 10.174 -0.033 10.141 0.000 2059.181
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).