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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5653365     -74.9006138     0.3352773     0.0000000 74.9006138
cm-1   546.0     909.5     -363.5      
eV -2029.026 0.068 -2028.958 -2038.149 0.113 -2038.037 9.123 -0.045 9.078 0.000 2038.149
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).