Alis Twist manuelle Konformationssuche

Berechnungen auf BH&HLYP/6-31G* (TOPTEN)

lognumber	E(kcal/mol)	Erel(kcal/mol)	Lk         Wr               Tw			
7575	         -1931424.86	0		-1        0.107806        -1.10781		
5141	         -1931424.806	0.0538		-2        0.148589        -2.14859		
4	         -1931424.7	0.16		-1	  0.134586	  -1.13459
9529	         -1931424.486	0.374		 0        0.0860906       -0.0860906		
5144	          -1931424.44	0.4197		 0      -0.0134609         0.0134609		
10313	          -1931424.169	0.6905		-3        0.249364         -3.24936		
8611	          -1931424.088	0.7713		 -2        0.217682        -2.21768		
10044	          -1931423.861	0.999		 -1       0.0611732        -1.06117		
3866	           -1931423.82	1.0398		  0	 -0.0804032	   0.0804032
1	          -1931423.812	1.0475		 -2	  0.222515	   -2.22252