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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3255341     -75.7641566     0.4386225     0.0000000 75.7641566
cm-1   646.0     842.8     -196.9      
eV -2049.712 0.080 -2049.632 -2061.648 0.104 -2061.543 11.936 -0.024 11.911 0.000 2061.648
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).