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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3270358     -75.7774877     0.4504519     0.0000000 75.7774877
cm-1   669.0     895.0     -226.1      
eV -2049.753 0.083 -2049.670 -2062.010 0.111 -2061.899 12.257 -0.028 12.229 0.000 2062.010
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).