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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

BLYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.5714853     -74.9148436     0.3433584     0.0000000 74.9148436
cm-1   513.7     898.0     -384.3      
eV -2029.193 0.064 -2029.130 -2038.537 0.111 -2038.425 9.343 -0.048 9.296 0.000 2038.537
A scaling factor of 0.9252 was used for the vibrational zero-point energy (VZPE).