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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3LYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4924832     -75.8892478     0.3967646     0.0000000 75.8892478
cm-1   649.2     909.2     -260.1      
eV -2054.255 0.080 -2054.174 -2065.051 0.113 -2064.939 10.797 -0.032 10.764 0.000 2065.051
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).