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文献里的这段操作，用Gaussian09 如何实现 已有1人参与
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文献里的这段操作，用Gaussian09 如何实现 如何CH用一个机组。O/N用另一个机组 Quantum calculation. All quantum calculations were performed with Gaussian09 package. All optimization as well as frequency calculations were performed at Density Functional Theory (DFT) level M06-2X hybrid meta-GGA functionalSample TextNo symmetry or geometry constrain was included during the optimization. Implicit solvent environment was considered with SMD solvent model for dichloromethane.@月只蓝 |
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lytclpf
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5楼2018-09-04 21:27:07
| Quantum calculation. All quantum calculations were performed with Gaussian09 package.2 All optimization as well as frequency calculations were performed at Density Functional Theory (DFT) level M06-2X hybrid meta-GGA functional.3 Carbon and hydrogen atoms were represented with 6-311G** basis set while nitrogen and oxygen atoms were represented with 6311++G** basis sets.4 No symmetry or geometry constrain was included during the optimization. Implicit solvent environment was considered with SMD solvent model for dichloromethane.5 |
2楼2018-09-04 19:53:52
lytclpf
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3楼2018-09-04 20:32:12
4楼2018-09-04 21:16:42