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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3019118     -75.7030737     0.4011619     0.0000000 75.7030737
cm-1   684.9     932.1     -247.2      
eV -2049.069 0.085 -2048.984 -2059.985 0.116 -2059.870 10.916 -0.031 10.886 0.000 2059.985
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).