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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4694234     -75.8592480     0.3898246     0.0000000 75.8592480
cm-1   653.1     907.5     -254.5      
eV -2053.627 0.081 -2053.546 -2064.235 0.113 -2064.123 10.608 -0.032 10.576 0.000 2064.235
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).