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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

CCD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2937507     -75.6872137     0.3934631     0.0000000 75.6872137
cm-1   671.1     905.0     -233.9      
eV -2048.847 0.083 -2048.764 -2059.554 0.112 -2059.442 10.707 -0.029 10.678 0.000 2059.554
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).