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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3186709     -75.7562886     0.4376177     0.0000000 75.7562886
cm-1   672.9     902.9     -230.0      
eV -2049.525 0.083 -2049.442 -2061.433 0.112 -2061.322 11.908 -0.029 11.880 0.000 2061.433
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).