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Conformational analysis of [1.1.1] cryptand
Methods: MM (Marvin+Vconf+Tinker) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).
| On figure(s) below click on the level title to download xyz file |
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| Click on energy level to view 3D structure in browser (run JSmol) |
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Conformational analysis of [Li+⊂ 1.1.1] cryptate
Methods: MM (Marvin) — PM6 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).
| On figure(s) below click on the level title to download xyz file |
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| Click on energy level to view 3D structure in browser (run JSmol) |
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