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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0224020     -75.4293763     0.4069743     0.0000000 75.4293763
cm-1   562.7     897.5     -334.8      
eV -2041.463 0.070 -2041.394 -2052.538 0.111 -2052.426 11.074 -0.042 11.033 0.000 2052.538
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).