Table II.
N | ΔEbind(SCCDFTB)a | ΔEbind(HF)b |
---|---|---|
10 | −93.97 | −96.75 |
11 | −105.89 | −105.69 |
13 | −130.33 | −128.33 |
14 | −141.05 | −144.78 |
18 | −187.59 | −188.64 |
The energies were computed by re-minimizing the lowest-SCCDFTB-energy structures with the HF/6-31G(d,p) method.
The original lowest binding energies reported in ref 31.