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Rearrangement of 2a (MP2 method)
Energy (without ZPE) by riMP2/L1 (cc-pVDZ) (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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Rearrangement of 2a and conformations (DFT method)
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) (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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Rearrangement of IIa into IVa
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) (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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