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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9659395     -75.4076926     0.4417531     0.0000000 75.4076926
cm-1   659.4     940.3     -281.0      
eV -2039.927 0.082 -2039.845 -2051.948 0.117 -2051.831 12.021 -0.035 11.986 0.000 2051.948
A scaling factor of 0.989 was used for the vibrational zero-point energy (VZPE).