Table 3. Properties of pyrene cluster cations : isomerization energy ΔE, cohesive energy per molecule Eco/mol, charge distribution over the constituting monomer units and absolute CI-DFTB energy E in Hartree.
| N | label | family | ΔE (eV) | Eco/mol | charge distribution (%) | E (Ha) |
|---|---|---|---|---|---|---|
| 1 | a | 1 | - | - | 100 | -30.70613754 |
| 2 | a | 2 | - | 0.538 | 50/50 | -61.72702634 |
| 2 | b | 1/1 (T-shape) | 0.513 | 0.282 | 88/12 | -61.70818114 |
| 2 | c | 1/1 (coplanar) | 0.706 | 0.185 | 50/50 | -61.70108551 |
| 3 | a | 3 | - | 0.622 | 46/27/26 | -92.73740273 |
| 3 | b | 3 | 0.004 | 0.621 | 48/26/26 | -92.73727340 |
| 3 | c | 2/1 | 0.058 | 0.603 | 49/48/3 | -92.73528438 |
| 3 | d | 1/1/1 | 0.462 | 0.468 | 56/40/5 | -92.72041806 |
| 4 | a | 3/1 | - | 0.687 | 49/25/24/2 | -123.75107186 |
| 4 | b | 3/1 | 0.110 | 0.659 | 50/44/4/2 | -123.74702819 |
| 4 | c | 2/1/1 | 0.155 | 0.648 | 49/44/4/3 | -123.74538115 |
| 4 | d | 4 | 0.211 | 0.634 | 37/36/15/11 | -123.74331647 |
| 4 | e | 2/2 | 0.337 | 0.603 | 45/43/8/4 | -123.73868538 |
| 5 | a | 3/1/1 | - | 0.721 | 60/21/15/3/2 | -154.76399468 |
| 5 | b | 4/1 | 0.045 | 0.721 | 46/30/20/3/1 | -154.76234587 |
| 5 | c | 4/1 | 0.054 | 0.711 | 47/33/17/3/1 | -154.76199711 |
| 5 | d | 3/2 | 0.174 | 0.687 | 48/42/5/3/1 | -154.75760938 |
| 5 | e | 2/2/1 | 0.436 | 0.634 | 41/38/13/5/2 | -154.74796448 |
| 5 | f | 2/1/1/1 | 0.466 | 0.628 | 60/32/6/2/0 | -154.74686925 |
| 5 | g | 5 | 0.491 | 0.623 | 35/26 /25/7/6 | -154.74596807 |
| 6 | a | 4/1/1 | - | 0.748 | 46/33/12/3/3/2 | -185.77763936 |
| 6 | b | 3/2/1 | 0.109 | 0.730 | 48/37/5/4/4/3 | -185.77362124 |
| 6 | c | 3/1/1/1 | 0.122 | 0.728 | 61/21/13/3/3/-1 | -185.77316871 |
| 6 | d | 4/2 | 0.159 | 0.721 | 45/31/15/4/3/2 | -185.77180727 |
| 6 | e | 5/1 | 0.213 | 0.712 | 48/25/21/3/2/0 | -185.76981713 |
| 6 | f | 3/3 | 0.522 | 0.661 | 54/22/15/7/2/0 | -185.75845231 |
| 6 | g | 2/2/2 | 0.645 | 0.640 | 30/23/20/14/7/6 | -185.75393935 |
| 6 | h | 6 | 0.924 | 0.594 | 33/29/17/14/4/3 | -185.74369280 |
| 7 | a | 4/1/1/1 | - | 0.758 | 43/40/7/4/3/3/0 | -216.78915352 |
| 7 | b | 4/2/1 | 0.042 | 0.752 | 39/38/9/8/4/2/1 | -216.78760053 |
| 7 | c | 5/1/1 | 0.062 | 0.749 | 50/24/20/2/2/1/0 | -216.78687604 |
| 7 | d | 3/2/2 | 0.184 | 0.732 | 52/22/13/5/4/4/0 | -216.78240968 |
| 7 | e | 5/2 | 0.312 | 0.714 | 42/27 /19/5/4/2/1 | -216.77768495 |
| 7 | f | 3/3/1 | 0.347 | 0.709 | 56/20/12/5/4/2/0 | -216.77640031 |
| 7 | g | 4/3 | 0.354 | 0.708 | 51/36/10/2/1/0/-1 | -216.77614668 |
| 7 | h | 3/2/1/1 | 0.374 | 0.705 | 50/40/5/3/1/1/-1 | -216.77540955 |
| 7 | i | 6/1 | 0.488 | 0.689 | 48/26/23/3/1/0/-1 | -216.77122228 |
| 7 | j | 2/2/2/1 | 0.509 | 0.686 | 44/38/10/8/1/0/0 | -216.77043755 |
| 7 | k | 7 | 1.213 | 0.585 | 29/23/23/11/10/2/2 | -216.74456065 |