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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP3=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3433701     -75.7194110     0.3760408     0.0000000 75.7194110
cm-1   657.1     930.2     -273.1      
eV -2050.197 0.081 -2050.116 -2060.430 0.115 -2060.315 10.233 -0.034 10.199 0.000 2060.430
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).