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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0134679     -75.4223706     0.4089027     0.0000000 75.4223706
cm-1   561.1     895.6     -334.5      
eV -2041.220 0.070 -2041.151 -2052.347 0.111 -2052.236 11.127 -0.041 11.085 0.000 2052.347
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).