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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.3657545     -75.7593126     0.3935581     0.0000000 75.7593126
cm-1   614.0     897.8     -283.7      
eV -2050.806 0.076 -2050.730 -2061.516 0.111 -2061.404 10.709 -0.035 10.674 0.000 2061.516
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).