Table 1.
Summary of theoretical collision cross section of [(dTGGGGT)4 + 3NH4]5− replica 1: average values with standard deviations (ΩCALC, reported in Å2); average percent difference between experimental and theoretical CCS (<%diff> = <[(ΩCALC- ΩEXP) /ΩEXP]x100%>); and computer time required per structure calculation (time, expressed in minutes); n. a. stands for not acquired
| Method | Algorithm | ΩCALC | <%diff> | Time (min) |
|---|---|---|---|---|
| Trajectory method | mobcal | 810 ± 12 | 2.8% | ∼10 |
| Mobcal-He | 788 ± 7 | 0% | ∼1080 | |
| Mobcal-He25 | 788 ± 14 | 0% | ∼35 | |
| Mobcal-N2 | n. a. | n. a. | ∼40320 | |
| Mobcal-N25 | n. a. | n. a. | ∼25920 | |
| Mobcal-N2-mod | n. a. | n. a. | ∼11520 | |
| Mobcal-N25-mod | 1004 ± 15 | −0.6% | ∼360 | |
| Exact hard sphere scattering | mobcal | 813 ± 8 | 3.2% | ∼10 |
| Mobcal-He | 813 ± 8 | 3.2% | ∼1080 | |
| Mobcal-He25 | 813 ± 8 | 3.2% | ∼35 | |
| EHSSrot | 816 ± 8 | 3.5% | ∼1 | |
| EHSSrot-Siu | 789 ± 7 | 0.1% | ∼1 | |
| Projection approximation | mobcal | 687 ± 6 | −12.8% | ∼10 |
| Mobcal-He | 687 ± 6 | −12.8% | ∼1080 | |
| Mobcal-He25 | 687 ± 6 | −12.8% | ∼35 | |
| Projection superposition approximation | He | 781 ± 14 | −0.9% | ∼15 |
| N2 | 941 ± 17 | −6.8% | ∼15 |