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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD(T)=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3193540     -75.7397786     0.4204246     0.0000000 75.7397786
cm-1   638.8     873.7     -234.9      
eV -2049.544 0.079 -2049.465 -2060.984 0.108 -2060.876 11.440 -0.029 11.411 0.000 2060.984
A scaling factor of 0.9701 was used for the vibrational zero-point energy (VZPE).