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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0235383     -75.4269831     0.4034449     0.0000000 75.4269831
cm-1   565.0     894.9     -329.8      
eV -2041.494 0.070 -2041.424 -2052.473 0.111 -2052.362 10.978 -0.041 10.937 0.000 2052.473
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).