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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBEPBEultrafine/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3953257     -75.8025851     0.4072594     0.0000000 75.8025851
cm-1   644.0     923.7     -279.6      
eV -2051.611 0.080 -2051.531 -2062.693 0.115 -2062.579 11.082 -0.035 11.047 0.000 2062.693
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).