Minimos_water_fuller.html 0100644 0000771 0000144 00000021262 10456667651 015357 0 ustar javier users
Minimos para el water-c60
C60(H2O)n
, n=1-21 Clusters
1Please cite Javier Hernández-Rojas, J.
Bretón, J.M. Gomez Llorente, and David J. Wales, J. Phys.
Chem. B 110, 13357 (2006).
1.xyz 0100644 0000771 0000144 00000007266 10456667651 011227 0 ustar javier users 63
Energy of minimum 0= -6.3088289641
O 6.2930756424 0.0448822440 -0.0000000410
H 6.3450462356 -0.9109058582 0.0000007805
H 5.3547852782 0.2342048031 -0.0000002035
C 2.2624916807 -0.7220093251 2.4963407896
C 1.4621780891 -1.8695741317 2.5472719824
C 1.4687193736 -2.8082956775 1.4409272651
C 3.1047804860 -1.3771698744 0.2697116912
C 3.0984688660 -0.4714077657 1.3372115660
C 3.0885218920 0.9560523802 1.0774074828
C 2.2463971425 1.5876697018 2.0759689487
C 1.7358823930 0.5505705326 2.9529179644
C -2.5746834635 0.7218942838 -2.4963407893
C -1.7743698719 1.8694590904 -2.5472719822
C -1.7809111563 2.8081806362 -1.4409272648
C -3.4106606488 0.4712927245 -1.3372115658
C -2.5875363680 2.5663779383 -0.3224961972
C -3.4007136747 -0.9561674215 -1.0774074826
C -2.5585889253 -1.5877847430 -2.0759689485
C -2.0480741757 -0.5506855739 -2.9529179642
C 0.1061329005 -1.7863173791 3.0566336635
C 1.7593193271 -2.8127964887 -1.0110299862
C 2.2753445852 -2.5664929795 0.3224961974
C 3.0917770723 0.4889093438 -1.3471192185
C 1.4271484121 3.1574274288 0.3551391754
C -0.4180811665 1.7512599846 3.0768081369
C -0.4183246833 1.7862023378 -3.0566336633
C -2.0715111099 2.8126814475 1.0110299865
C -0.4019866207 -0.5584190377 3.4971799667
C -2.5624811536 -1.0292184811 2.3984651835
C -0.3811901833 -3.5428562957 -0.0201744602
C 1.4578918330 -1.2544699616 -2.9024111835
C 0.4132160423 2.6734683788 -2.2650917776
C 2.2502893709 1.0291034399 -2.3984651832
C -1.7393401949 -3.1575424701 -0.3551391752
C 0.0689984006 3.5427412545 0.0201744604
C -1.7700836157 1.2543549204 2.9024111837
C -0.7254078251 -2.6735834201 2.2650917778
C 0.1058893838 -1.7513750258 -3.0768081367
C -3.4039688551 -0.4890243851 1.3471192187
C 0.1167169244 -3.3052007416 1.2665303119
C -0.7396410629 -0.6310191086 -3.4443954602
C 0.4274492801 0.6309040674 3.4443954605
C 3.0852357878 1.4276308896 -0.2407745011
C 1.4305541035 2.6686888375 1.7212879718
C -2.0358718677 -2.3017983478 1.9418880127
C -1.7427458862 -2.6688038788 -1.7212879716
C 1.7236800849 2.3016833065 -1.9418880125
C -0.7669787865 3.2921396862 1.1793036882
C -1.7601366399 -0.1731052167 3.1622152628
C 2.2698340749 -1.7756973285 -1.8879789978
C 0.4547870038 -3.2922547274 -1.1793036879
C 1.4479448571 0.1729901754 -3.1622152625
C -0.4289087072 3.3050857004 -1.2665303117
C -2.5820258576 1.7755822873 1.8879789980
C -0.3867006977 -2.7520606314 -2.2306496527
C -3.3974275706 -1.4277459308 0.2407745013
C 0.0897948379 0.5583039965 -3.4971799665
C -3.4169722688 1.3770548332 -0.2697116910
C 3.1013748005 -0.8884312875 -1.0964371121
C 2.2397053470 2.5479868024 -0.6083618316
C 0.0745089149 2.7519455901 2.2306496529
C -3.4135665832 0.8883162462 1.0964371123
C -2.5518971298 -2.5481018436 0.6083618318
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