return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for C2 (Carbon diatomic)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.4614626     -75.8598249     0.3983624     0.0000000 75.8598249
cm-1   653.0     908.7     -255.8      
eV -2053.411 0.081 -2053.330 -2064.251 0.113 -2064.138 10.840 -0.032 10.808 0.000 2064.251
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).