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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP3=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3560721     -75.7430649     0.3869928     0.0000000 75.7430649
cm-1   659.2     926.0     -266.7      
eV -2050.543 0.082 -2050.461 -2061.074 0.115 -2060.959 10.531 -0.033 10.498 0.000 2061.074
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).