原本算的东西是用的：#p opt mp2/6-31+g(d,p)由于原子数变多，希望用m06-2x来计算，但是写成...
Proline - wB97XD/6-31G(d) - DMSO - Triketone 来自 Semantic Scholar 喜欢 0 阅读量: 94 作者: D. Paul DOI: 10.6084/m9.figshare.765281.v1 年份: 2013 收藏 引用 批量引用 报错 分享 全部来源 求助全文 Semantic Scholar figshare.com 相似文献...
In this paper, we present a GIAO-HDFT universal scaling factor and a linear regression comparative study, in which we intent to investigate the ability of GIAO-MPW1PW91/6-31G(d) using optimized geometries at the same level of theory to achieve its high cost-effectiveness ratio. This level ...
The results of ab initio calculations at the Hartree—Fock level with the 6-31G( d , p ) basis set are reported for the harmonic vibrational infrared spectra of purine, adenine and 2-chloroadenine. These were compared with the experimental IR spectra of the compounds isolated in low-temperat...
引用回帖:Originally posted bytritigerat 2009-4-14 14:35:RT (这里面的)东西有什么意思 你翻一下...
If both reactants and products can be characterized by two-center bonds, the 6-31G + BF basis and UMP2 variant of perturbation theory can be recommended for practical calculation of D e values, especially for the systems where the use of more exact bases is rather difficult. 展开 ...
Properties of Hydrogen-Bonded Complexes Obtained from the B3LYP Functional with 6-31G(d,p) and 6-31+G(d,p) Basis Sets: Comparison with MP2/6-31+G(d,p) Resu... Properties of hydrogen-bonded complexes obtained from the B3LYP functional with 6-31 G (d, p) and 6-31 + G (d, p...
and 3-acetyl-6-methylcoumarin have been measured and interpreted, aided by electronic structure calculations at RHF and B3LYP using 6-31(d, p) basis ... Anuradha Ramoji and Jayashree Yenagi and J. Tonannavar and V.B. Jadhav and M.V. Kulkarni - 《Spectrochimica Acta Part A Molecular &...
在Excel中,某公式引用了一组单元格(C3:D7,A5,G6),则该公式引用的单元格总数为(55)A.4.0B.8.0C.12.0D.16.0的答案是什么.用刷刷题APP,拍照搜索答疑.刷刷题(shuashuati.com)是专业的大学职业搜题找答案,刷题练习的工具.一键将文档转化为在线题库手机刷题,以提高学习效率,是学习
目的:本研究通过探讨IL-6-174G/C、-597G/A基因多态性与湖南地区汉族人群脑出血发病的关系,从而比较不同群体IL-6-174G/C、-597G/A基因型的差异及其对脑出血的易感性,从分子水平探讨脑出血可能的发病机制,为脑出血的预防和治疗提供理论依据。 方法:本研究筛选228例脑出血患者及260例非心脑血管疾病人群(均为湖...