Table 1. Comparison of PLD Values (in Å) Obtained by Various Algorithms; Host Structures and Exact Parameter Settings for Each Algorithm Can Be Found in the Supporting Information.
| host | this work | pyWINDOW33,a | Zeo++21 | circumcircle35 |
|---|---|---|---|---|
| CC3-1(47) | 3.63 | 3.63 (3.64b) | 3.66 | 3.63 |
| CB6(48) | 3.72 | 3.72 (3.73b) | 4.12 | 3.69 |
| IC2(49) | 7.86 | 7.87 (7.90b) | 7.89 | 7.70 |
| CCC(47) | 9.17 | 9.17 (9.17b) | 9.09 | 8.99 |
| C60 | 0.00c | 0.00 | 0.00 | 0.00 |
a
The PLD was estimated as the largest diameter of all windows found.
b
The value in parentheses is the one reported by Miklitz and Jelfs with default parameters.33
c
This molecule is a C60 fullerene, where carbon atoms form a dense shell with no opening window.