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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

MP4/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3525799     -75.8015887     0.4490089     0.0000000 75.8015887
cm-1   647.4     845.4     -198.0      
eV -2050.448 0.080 -2050.368 -2062.666 0.105 -2062.561 12.218 -0.025 12.194 0.000 2062.666
A scaling factor of 0.9732 was used for the vibrational zero-point energy (VZPE).