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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9036140     -75.3959661     0.4923521     0.0000000 75.3959661
cm-1   741.7     1694.4     -952.6      
eV -2038.231 0.092 -2038.139 -2051.629 0.210 -2051.419 13.398 -0.118 13.279 0.000 2051.629
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).