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[求助]
求助C60的生成坐标
|
| 最近需要计算C60方面的，求助大家帮忙发个生成C60的坐标，谢谢大家了 |
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wangth0921
铁虫 (职业作家)
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【答案】应助回帖
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mmmy007: 金币+4, ★★★很有帮助, 我是在adf中算的，不知道为什么总是出错 2012-04-17 10:56:07
感谢参与，应助指数 +1
mmmy007: 金币+4, ★★★很有帮助, 我是在adf中算的，不知道为什么总是出错 2012-04-17 10:56:07
|
这个是B3LYP/6-31+G(2df,p)优化后的结构： C,0,-1.1749635519,-0.3817704461,3.3240998638 C,0,0.0000015652,-1.2354302982,3.3240998638 C,0,0.0000030667,-2.4206640781,2.5915851032 C,0,-1.1749604852,-2.8024345242,1.8280471882 C,0,-2.3021858324,-1.9834595527,1.8280471882 C,0,-2.3021873976,-0.7480292544,2.5915851032 C,0,1.1749645192,-0.381767469,3.3240998638 C,0,1.174967586,-2.8024315471,1.8280471882 C,0,-0.7261633766,-3.4201491047,0.5926168899 C,0,-3.0283538409,-1.7475142811,0.5926168899 C,0,-3.0283563733,0.2514539322,1.8280471882 C,0,-0.7261689758,0.9994831867,3.3240998638 C,0,-2.5977917167,-2.3401306255,-0.5926168899 C,0,-1.4228265997,-3.1937904777,-0.5926168899 C,0,-2.597792684,-1.5765927105,-1.8280471882 C,0,-0.696659189,-2.9578433661,-1.8280471882 C,0,2.3021892929,-0.7480234212,2.5915851032 C,0,0.7261720425,-3.4201472648,0.5926168899 C,0,-1.4228281648,-1.9583601794,-2.5915851032 C,0,1.4228346921,-3.1937868725,-0.5926168899 C,0,2.3021908581,-1.9834537194,1.8280471882 C,0,-3.4771519168,-0.3662617855,0.5926168899 C,0,-2.5977966788,1.5765861282,1.8280471882 C,0,3.0283557362,0.2514616055,1.8280471882 C,0,-1.4228331269,1.9583565743,2.5915851032 C,0,0.7261664433,0.9994850266,3.3240998638 C,0,-2.5977976461,2.3401240432,0.5926168899 C,0,-0.6966666836,2.9578416009,1.8280471882 C,0,1.4228281648,1.9583601794,2.5915851032 C,0,0.6966666836,-2.9578416009,-1.8280471882 C,0,-3.4771528448,0.3662529751,-0.5926168899 C,0,3.0283582687,-1.7475066078,0.5926168899 C,0,-1.4228346921,3.1937868725,0.5926168899 C,0,0.696659189,2.9578433661,1.8280471882 C,0,2.597792684,1.5765927105,1.8280471882 C,0,2.5977917167,2.3401306255,0.5926168899 C,0,3.4771528448,-0.3662529751,0.5926168899 C,0,2.5977976461,-2.3401240432,-0.5926168899 C,0,2.5977966788,-1.5765861282,-1.8280471882 C,0,1.4228265997,3.1937904777,0.5926168899 C,0,0.7261633766,3.4201491047,-0.5926168899 C,0,1.1749604852,2.8024345242,-1.8280471882 C,0,-0.7261720425,3.4201472648,-0.5926168899 C,0,-3.0283557362,-0.2514616055,-1.8280471882 C,0,3.0283563733,-0.2514539322,-1.8280471882 C,0,-3.0283582687,1.7475066078,-0.5926168899 C,0,-2.3021908581,1.9834537194,-1.8280471882 C,0,3.4771519168,0.3662617855,-0.5926168899 C,0,1.4228331269,-1.9583565743,-2.5915851032 C,0,0.7261689758,-0.9994831867,-3.3240998638 C,0,3.0283538409,1.7475142811,-0.5926168899 C,0,2.3021858324,1.9834595527,-1.8280471882 C,0,-1.174967586,2.8024315471,-1.8280471882 C,0,-0.0000030667,2.4206640781,-2.5915851032 C,0,2.3021873976,0.7480292544,-2.5915851032 C,0,-2.3021892929,0.7480234212,-2.5915851032 C,0,-0.7261664433,-0.9994850266,-3.3240998638 C,0,1.1749635519,0.3817704461,-3.3240998638 C,0,-1.1749645192,0.381767469,-3.3240998638 C,0,-0.0000015652,1.2354302982,-3.3240998638 |
2楼2012-04-16 22:59:42
3楼2012-04-16 23:43:05
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