3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.]pyrazole Summary

QUANTUM MECHANICS

Conformations Table

CN	EM	EM(370K)	DG B3LYP	RMSd Cl	RMSd Exp
1	0	0	2.8013	0.3111	-
2	0.169	0.2074	3.3180	0.4116	-
3	0.988	1.2179	3.8561	0.4484	-
4	1.118	1.3785	0.0621	0.4816	-
5	1.21	1.4921	3.8551	0.3608	-
6	1.564	1.9289	1.3842	0.3957	-
7	1.708	2.1055	0	0.2445	-
8	1.931	2.3807	0.5050	0.2158	-
9	1.959	2.4153	4.8340	0.1580	-
10	2.174	2.6812	4.3544	0.3017	-

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