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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3117061     -75.7569924     0.4452863     -75.2855109 0.4714815
cm-1   667.5     892.7     -225.2      
eV -2049.336 0.083 -2049.253 -2061.453 0.111 -2061.342 12.117 -0.028 12.089 -2048.623 12.830
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).