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xnfg007

新虫 (初入文坛)

[求助] 配合物的理论计算

The
B3LYP function with 6-31G (for O,C,N,H atoms) and LanL2DZ
(only for Hg) basis sets was employed for the calculations by
using Gaussian 09 program
我是个新手,,不大懂怎么输入,,Hg 是正二价的。先谢谢各位了

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小范范1989

木虫 (著名写手)

这里说的是基组的设置,详情可以参考
http://sobereva.com/60
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
2楼2017-06-07 09:45:06
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