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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCSD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3086203     -75.7241954     0.4155751     -75.2810134 0.4431820
cm-1   658.6     901.1     -242.5      
eV -2049.252 0.082 -2049.170 -2060.560 0.112 -2060.448 11.308 -0.030 11.278 -2048.501 12.060
A scaling factor of 0.9621 was used for the vibrational zero-point energy (VZPE).