谢谢老师！中性有机分子，总共100个原子，含有C,H,S元素。使用6-311g(d,p)计算的已经迭代了39轮，...
之前做分子优化一直都用6-311g(d,p)这个基组,后来看到说这个多用来优化含有氢键的体系,而我所优化的分子没有典型的氢键,倒是有一些非典型的氢键,比如说双键上的氢原子跟相邻的氧原子形成了氢键(单晶解析后platon给出的)。那样的话,我用这个基组正确与否呢?也就是说,分子中如果没有氢键,能用6-311g(d,p)吗...
想问一下：高斯计算中6-311g (d, p)基组可以单独使用对于包含过渡金属的分子结构计算吗？可以的话...
calculated with CCSD(T)/6-311G(d,p) single points along a low-level HF/6-31G(d) minimum energy path provide excellent approximations to the high-... ML Coote,MA Collins,L Radom - 《Molecular Physics》 被引量: 34发表: 2003年 Fourier Transform Infrared and Raman spectra, DFT: B3LYP/...
(MP2)-40.42210-75.6546900526-39.757116987-76.342406-14.27-0.36 exp-13.91 MP4/6-311G(d,p)-40.40503-75.5882518-39.7307757-76.2760634 MP4/6-311+G(d,p)-40.40533-75.5953457-39.7320576-76.2868984 MP4/6-311G(2df,p)-40.42466-75.6236122-39.7488314-76.3134576 QCISD(T)/6-311G(d,p)-40.40589-75.5892079-...
d,p)更大，但是不是只要单点能的基组比优化的基组精度高就可以吗，也不能说6-311G(d,p)不够好...
The calculated heats of formation are at least as accurate as those predicted for second-row hydrides by using MP4/6-311G(d,p) wave functions, with ... MS Gordon,J Heitzinger - J. Phys. Chem.; (United States) 被引量: 7发表: 1987年 DFT: B3LYP/6-311G (d, p) vibrational analysis...
Proline - M062X/6-311G(d,p) - No Solvent - Triketone D Paul 被引量: 0发表: 2013年 1H NMR, 13C NMR, and computational DFT studies of the structure of 2-acylcyclohexane-1,3-diones and their alkali metal salts in solution 1H and 13C NMR spectra of 2-acyl-substituted cyclohexane-...
DFT: B3LYP/6-311G (d, p) vibrational analysis of bis-(diethyldithiocarbamate)zinc (II) and natural bond orbitals 喜欢 0 阅读量: 45 作者: Costa,A. C.,Ondar,G. F.,Versiane,O.,Ramos,J. M.,Santos,T. G.,Martin,A. A.,Raniero,L.,Bussi,G. G.,Tellez Soto,C. A. 展开 ...
3.5-Ethanoproline - M062X/6-311G(d,p) - No Solvent - Anti TS P Dingwall 被引量: 0发表: 2013年 The special five-membered ring of proline: An experimental and theoretical investigation of alkali metal cation interactions with proline and its four- and... The interaction of the alkal...