6-311+g+3df+2p

2024-11-14 19:41:38

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MOLPRO里基组b3lyp用6-311+G(3df,2p) - 程序语言 - Fortran...

本人研一小虫虫一只，求助各位大神怎么在molpro里编写b3lyp/6-311+G(3df,2p)的脚本？万谢 ...
【求助】三zeta分裂基组 (6-311G)的意义 - 量子化学 - Gaussian...

GAUSS的6-311G对Li-F的定义是如LZ所述，对第二行原子（Na-Cl）定义了MacLean-Chandler的 (12s-9p)...
...Abstraction from CH3NHNH2 by NO2: CCSD(T)/6-311++G(3df,2p...

Stationary points of paths for H atom abstraction from CH3NHNH2 (monomethylhydrazine) by NO2 were characterized via CCSD(T)/6-311++G(3df,2p)//MPWB1K/6-31+G(d,p) and CCSD(T)/6-311+G(2df,p)//CCSD/6-31+G(d,p) calculations. Five transition states connecting CH3NHNH2−NO2 ...
橡树岭国家实验室戴胜/江苏大学朱文帅课题组:多壁碳纳米管负载Cr...

▲Figure 2.(A) N2adsorption/desorption isotherm (77 K) of Cr/MWCNT-1.6. (B) Corresponding pore size distribution curve of Cr/MWCNT-1.6. (C) PXRD pattern of Cr/MWCNT-1.6. (D) TEM and (E) HAADF-STEM image of...