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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3084396     -75.7035008     0.3950612     0.0000000 75.7035008
cm-1   667.7     900.7     -233.0      
eV -2049.247 0.083 -2049.164 -2059.997 0.112 -2059.885 10.750 -0.029 10.721 0.000 2059.997
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).