Table 1.
Errors as a function of bond length (strain) for naphthalene-benzene.
| ID | Special bond length (Å) | Force constant(kJmol−1nm−2) |
Bond length in simula- tion(Å) |
Errors(kcal/mol) |
|---|---|---|---|---|
| original | none | none | 1.4057(8) | 0.03 ± 0.04 |
| 0 | 1.387 | 4.0033 | 1.3979(6) | 0.19 ± 0.06 |
| 1 | 1.370 | 4.0033 | 1.3893(7) | 0.28 ± 0.06 |
| 2 | 1.350 | 4.0033 | 1.3795(7) | 0.39 ± 0.05 |
| 3 | 1.330 | 4.0033 | 1.3698(7) | 0.51 ± 0.05 |
| 4 | 1.310 | 4.0033 | 1.3604(6) | 0.64 ± 0.05 |
| 5 | 1.290 | 4.0033 | 1.3514(8) | 0.76 ± 0.05 |
| 6 | 1.230 | 4.0033 | 1.3237(6) | 1.25 ± 0.05 |
| 7 | 1.110 | 4.0033 | 1.2659(6) | 2.32 ± 0.05 |
| 8 | 0.870 | 4.0033 | 1.1524(5) | 4.72 ± 0.05 |
| 11 | 1.387 | 3.6030 | 1.3977(6) | 0.14 ± 0.05 |
| 12 | 1.387 | 2.4020 | 1.4001(8) | 0.16 ± 0.05 |
| 13 | 1.387 | 2.0017 | 1.4006(6) | 0.11 ± 0.05 |
| 14 | 1.387 | 1.6013 | 1.4014(6) | 0.07 ± 0.05 |
| 15 | 1.387 | 0.4033 | 1.4065(7) | 0.04 ± 0.04 |
| 21 | 1.230 | 3.6030 | 1.3283(6) | 1.24 ± 0.05 |
| 22 | 1.230 | 2.4020 | 1.3438(6) | 0.95 ± 0.05 |
| 23 | 1.230 | 2.0017 | 1.3500(6) | 0.78 ± 0.05 |
| 24 | 1.230 | 1.6013 | 1.3591(6) | 0.73 ± 0.04 |
| 25 | 1.230 | 0.4033 | 1.3925(8) | 0.30 ± 0.04 |