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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

LSDA/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.9754072     -75.4230062     0.4475990     0.0000000 75.4230062
cm-1   658.2     936.4     -278.3      
eV -2040.185 0.082 -2040.103 -2052.364 0.116 -2052.248 12.180 -0.035 12.145 0.000 2052.364
A scaling factor of 0.9837 was used for the vibrational zero-point energy (VZPE).