Rep:Mod:ThirdyearPSRWliquidsimulationsex
| Atomic labels | Berny(TS) optimization (Å) | Frozen coordinate optimization (Å) |
|---|---|---|
| C1-C14 | 2.02022 | 2.02079 |
| C6-C9 | 2.02011 | 2.02040 |
| C4-C12 | 2.87883 | 2.87942 |
| H3-H16 | 2.54557 | 2.54637 |
| Atomic labels | Berny(TS) optimization (Å) | Frozen coordinate optimization (Å) |
|---|---|---|
| C1-C14 | 2.02022 | 2.02079 |
| C6-C9 | 2.02011 | 2.02040 |
| C4-C12 | 2.87883 | 2.87942 |
| H3-H16 | 2.54557 | 2.54637 |