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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3162671     -75.7211366     0.4048695     0.0000000 75.7211366
cm-1   663.8     905.2     -241.4      
eV -2049.460 0.082 -2049.378 -2060.477 0.112 -2060.365 11.017 -0.030 10.987 0.000 2060.477
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).