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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

QCISD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3174489     -75.7265488     0.4090999     0.0000000 75.7265488
cm-1   655.8     891.5     -235.6      
eV -2049.492 0.081 -2049.411 -2060.624 0.111 -2060.514 11.132 -0.029 11.103 0.000 2060.624
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).