[1]. Li, W.; Duan, M.; Liao, K.; Hong, B.; Ni, Z.; Ma, J.; Li, S. Improved Generalized Energy-Based Fragmentation Approach and Its Applications to the Binding Energies of Supramolecular Complexes. Electron. Struct. 2019, 1 (4), 044003. https://doi.org/10.1088/2516-1075/ab5049
| Complex | No. basis functions(a) | E(complex) | E(host) | E(guest} | BE |
|---|---|---|---|---|---|
| 5CPPA@8CPPA | 3536 (2176/1360) | -3993.472214 | -2457.523093 | -1535.900420 | -30.56 |
| 6CPPA@9CPPA | 4080 (2448/1632) | -4607.891400 | -2764.725788 | -1843.111981 | -33.65 |
| BQ@mcycle | 2764 (2480/284) | -3293.023975 | -2876.953135 | -416.012849 | -36.39 |
| GLH@mcycle | 2752 (2480/272) | -3258.432681 | -2876.953135 | -381.443188 | -22.81 |
| C$_5$H$_7$OH@$\beta$-CD | 3053 (2807/246) | -4547.263332 | -4275.490677 | -271.748960 | -14.87 |
| C$8$H$$OH@$\beta$-CD | 3182 (2807/375) | -4665.180944 | -4275.490677 | -389.662599 | -17.36 |
| tetraphene@Ex$^2$Box | 2902 (2272/630) | -3226.178540 | -2533.012690 | -693.127888 | -23.82 |
| chrysene@Ex$^2$Box | 2902 (2272/630) | -3226.182689 | -2533.012690 | -693.132551 | -23.50 |
| BuNH$_4^+$@CB6 | 2675 (2448/227) | -3824.877424 | -3610.618860 | -214.127543 | -82.22 |
| PrNH$_4^+$@CB6 | 2632 (2448/184) | -3785.565015 | -3610.618860 | -174.819457 | -79.50 |
(a)Numbers of basis functions for host and guest included in parentheses.
| Complex | No. basis functions(a) | E(complex) | E(host) | E(guest} | BE |
|---|---|---|---|---|---|
| tetraphene@Ex$^2$Box | 3382 (2656/726) | -3219.606713 | -2527.824553 | -691.688488 | -58.78 |
(a)Numbers of basis functions for host and guest included in parentheses.
最近修改 1103004, 2020-12-05