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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4728734     -75.8654823     0.3926089     0.0000000 75.8654823
cm-1   654.7     906.1     -251.4      
eV -2053.721 0.081 -2053.640 -2064.405 0.112 -2064.292 10.683 -0.031 10.652 0.000 2064.405
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).