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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B2PLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.4962015     -74.8497580     0.3535565     0.0000000 74.8497580
cm-1   617.0     992.3     -375.3      
eV -2027.145 0.077 -2027.068 -2036.765 0.123 -2036.642 9.621 -0.047 9.574 0.000 2036.765
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).