filename dE [hartree] dE [kJ/mol] dE [kcal/mol]

Boltzmann weight
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heroin2.out 0.0000000 0.0000000 0.0000000

0.3043043
heroin3.out 0.0000000 0.0000000 0.0000000
0.3043043
heroin1.out 0.0004175 1.0961462 0.2619825
0.1940820
heroin5.out 0.0008705 2.2854978 0.5462414
0.1191391
heroin6.out 0.0013086 3.4357293 0.8211504
0.0743180
heroin12.out 0.0049422 12.9757461 3.1012453
0.0014830
heroin8.out 0.0050890 13.3611695 3.1933627
0.0012661
heroin11.out 0.0061947 16.2641848 3.8871928
0.0003848
heroin4.out 0.0063480 16.6666740 3.9833890
0.0003262
heroin9.out 0.0063480 16.6666740 3.9833890
0.0003262
heroin10.out 0.0083396 21.8956198 5.2331239
0.0000382
heroin18.out 0.0103119 27.0738935 6.4707481
0.0000046
heroin19.out 0.0103119 27.0738935 6.4707481
0.0000046
heroin20.out 0.0104191 27.3553471 6.5380164
0.0000041
heroin16.out 0.0105739 27.7617745 6.6351539
0.0000034
heroin21.out 0.0109722 28.8075111 6.8850883
0.0000022
heroin23.out 0.0109722 28.8075111 6.8850883
0.0000022
heroin22.out 0.0112883 29.6374316 7.0834420
0.0000016
heroin24.out 0.0112883 29.6374316 7.0834420
0.0000016
heroin17.out 0.0115686 30.3733593 7.2593311
0.0000012
heroin13.out 0.0115686 30.3733593 7.2593311
0.0000012
heroin15.out 0.0122884 32.2631942 7.7110078
0.0000005
heroin14.out 0.0122884 32.2631942 7.7110078
0.0000005
heroin26.out 0.0150099 39.4084924 9.4187571
0.0000000
heroin31.out 0.0150099 39.4084924 9.4187571
0.0000000
heroin25.out 0.0157795 41.4290773 9.9016834
0.0000000
heroin28.out 0.0161361 42.3653306 10.1254510
0.0000000
 heroin30.out 0.0164331 43.1451041 10.3118194
0.0000000
heroin29.out 0.0164331 43.1451041 10.3118194
0.0000000
heroin27.out 0.0167676 44.0233338 10.5217191
0.0000000
heroin32.out 0.0208349 54.7020299 13.0739621
0.0000000
heroin34.out 0.0247380 64.9496190 15.5231690
0.0000000
heroin33.out Not computed
heroin7.out Not computed