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. 2020 Mar 23;11(15):3923–3930. doi: 10.1039/d0sc00629g

Reported strain energies of [12]CPP.

Strain energy Theory Reference
50 kcal mol−1 B3LYP/6-31G(d) 39
48.1 kcal mol−1 B3LYP/6-31G(d) 17
49.0 kcal mol−1 B3LYP/6-31G(d) 40
50.2 kcal mol−1 M06-2X/6-31G(d) 40
42 kcal mol−1 Gaussian Pseudopotentials 31
48.3 kcal mol−1 B3LYP/6-31G(d) This work