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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

wB97X-D/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 -75.4545694     -75.8438486     0.3892792     0.0000000 75.8438486
cm-1   649.4     903.3     -253.9      
eV -2053.223 0.081 -2053.143 -2063.816 0.112 -2063.704 10.593 -0.031 10.561 0.000 2063.816
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).