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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2867327     -75.7236631     0.4369305     0.0000000 75.7236631
cm-1   668.9     897.2     -228.2      
eV -2048.656 0.083 -2048.573 -2060.546 0.111 -2060.434 11.889 -0.028 11.861 0.000 2060.546
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).