PNOF5 calculations based on the “thermodynamic fragment energy method”: C n H2n+2 (n = 1, 10) and (FH) n (n = 1, 8) as test cases
نویسندگان
چکیده
منابع مشابه
On the nature of solutions of the difference equation $mathbf{x_{n+1}=x_{n}x_{n-3}-1}$
We investigate the long-term behavior of solutions of the difference equation[ x_{n+1}=x_{n}x_{n-3}-1 ,, n=0 ,, 1 ,, ldots ,, ]noindent where the initial conditions $x_{-3} ,, x_{-2} ,, x_{-1} ,, x_{0}$ are real numbers. In particular, we look at the periodicity and asymptotic periodicity of solutions, as well as the existence of unbounded solutions.
متن کاملBis[μ-N-(tert-butyldimethylsilyl)quinolin-8-aminato-1:2κ2 N 1,N 8:N 8](N,N,N′,N′-tetramethylethane-1,2-diamine-1κ2 N,N′)lithiumsodium
In the heterometallic title bulky amido complex, [LiNa(C15H21N2Si)2(C6H16N2)], both alkali metal ions are four-coordinated with distorted tetra-hedral geometries. The Li(+) ion is N,N'-chelated by the N-silylated amido ligand, with Li-N = 2.015 (5) and 2.074 (5) Å. The two amido ligands are arranged cis to each other. The mol-ecule exhibits a twofold rotational symmetry operation along the Li-N...
متن کاملSolvent effect investigation on the Conformational behaviors of 1-fluoro-N, N-dimethylmethanamine and analogs containing P, As atoms
NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) based methods were used to study the anomeric effects (AE), Stereoelectronic interactions, dipole-dipole interactions on the conformational properties of 1-Fluoro-N, N-dimethylmethanamine (1) and phosphorus (2) and arsenic (3) analogues.Moreover, relationships between stability of the anti-conformations of 1-Fluoro-N, N-dimethylme...
متن کاملDynamics of higher order rational difference equation $x_{n+1}=(alpha+beta x_{n})/(A + Bx_{n}+ Cx_{n-k})$
The main goal of this paper is to investigate the periodic character, invariant intervals, oscillation and global stability and other new results of all positive solutions of the equation$$x_{n+1}=frac{alpha+beta x_{n}}{A + Bx_{n}+ Cx_{n-k}},~~ n=0,1,2,ldots,$$where the parameters $alpha$, $beta$, $A$, $B$ and $C$ are positive, and the initial conditions $x_{-k},x_{-k+1},ldots,x_{-1},x_{0}$ are...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2015
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-015-1756-x