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shasha87Ìú³æ (СÓÐÃûÆø)
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¸ß˹ÖÐTl+(H2O)3(Ò»¼ÛTlÀë×ÓÖÜΧÓÐÈý¸öË®£©ÓÅ»¯ÁËl101´íÎó
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ÎÒµÄÊäÈëÎļþÊÇÕâÑùµÄ %chk=F:\Calculation\Tl(H2O)3 +\Tl(H2O)3 +.chk # RHF/Gen Pseudo=Read Opt rhf/cc-pvdz-pp Opt of Tl(H2O)3 + 1 2 Tl 0.98808669 0.74200225 -0.77760654 O -0.11691331 2.65591839 -0.77760654 H -0.35677382 3.07169112 -1.60899091 O -0.11691331 -1.17191389 -0.77760654 H 0.36209145 -2.00272367 -0.73390832 O 3.19808669 0.74200225 -0.77760654 H 3.67808669 0.84050774 0.04792158 H -0.35705280 3.07153006 0.05377783 H -1.07591807 -1.17248848 -0.82130476 H 3.67808669 0.64349677 -1.60313465 O H 0 cc-pvdz **** Tl 0 S 6 1.00 36.1096000 0.0229790 22.5732000 -0.1728970 14.1144000 0.4807030 6.1597600 -0.9532140 1.5706900 0.9608670 0.7459610 0.4319720 S 6 1.00 36.1096000 0.0059010 22.5732000 -0.0544410 14.1144000 0.1709120 6.1597600 -0.3868060 1.5706900 0.5717530 0.7459610 0.2895580 S 1 1.00 0.1958840 1.0000000 S 1 1.00 0.0710030 1.0000000 P 5 1.00 10.3856000 0.1621170 7.0093900 -0.4046950 1.7768800 0.6949780 0.7479420 0.4664960 0.1768080 0.0280130 P 5 1.00 10.3856000 -0.0391990 7.0093900 0.1017260 1.7768800 -0.2199420 0.7479420 -0.1194500 0.1768080 0.4597680 P 1 1.00 0.0515320 1.0000000 D 5 1.00 10.9087000 0.0217120 6.8364900 -0.0832690 1.9974900 0.3418070 0.9144720 0.4833160 0.3895180 0.3047550 D 1 1.00 0.1501000 1.0000000 **** Tl 0 TL-ECP 5 60 h-ul potential 1 2 1.0000000 0.0000000 s-ul potential 2 2 12.1678050 281.2846630 2 8.2949090 62.4342510 p-ul potential 4 2 7.1514920 4.6334080 2 5.1728650 9.3417560 2 9.8910720 72.2992530 2 9.0033910 144.5580370 d-ul potential 4 2 7.1302180 35.9430390 2 6.9269060 53.9095930 2 5.4175700 10.3819390 2 5.1386810 15.5838220 f-ul potential 4 2 5.6263990 15.8254880 2 5.5489520 21.1040210 2 2.8749460 2.9151270 2 2.8214510 3.8969030 g-ul potential 4 2 6.6790570 -7.4945340 2 6.7068350 -9.5405750 2 7.2092840 -7.7979920 2 7.0709640 -9.2595240 µ«ÊǸտªÊ¼ÓÅ»¯¾ÍËÀµôÁË£¡ÇëÎÊÎÒµÄÊäÈëÎļþÓÉ´íÂ𣿠|
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lishijunzong
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2Â¥2013-09-06 16:40:06
beefly
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3Â¥2013-09-06 19:49:46
shasha87
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4Â¥2013-09-07 11:09:42













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