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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.8035683     -75.1881249     0.3845566     0.0000000 75.1881249
cm-1   563.8     894.8     -331.0      
eV -2035.509 0.070 -2035.439 -2045.973 0.111 -2045.862 10.464 -0.041 10.423 0.000 2045.973
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).