The dataset of covalent bond lengths resulting from the first-principle calculations

被引：6
作者：
Nikolaienko, Tymofii Yu [1 ]
Chuiko, Valerii S. [1 ]
Bulavin, Leonid A. [1 ]
机构：
[1] Taras Shevchenko Natl Univ Kyiv, Fac Phys, 64-13 Volodymyrska Str, UA-01601 Kiev, Ukraine
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2019年 / 1163卷
关键词：
Ab initio calculations; CLPO analysis; Covalent bond; Bond length; Dataset; MOLECULAR-ORBITAL THEORY; NONCOVALENT INTERACTIONS; CONFORMATIONAL CAPACITY; ELECTRON-DIFFRACTION; CHEMICAL VALENCY; N-OXIDE; CHEMISTRY; PAIR; ANHARMONICITY; LIMITS;
D O I：
10.1016/j.comptc.2019.112508
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The non-empirical dataset of the covalent bond lengths is created via the automated procedure combining geometries of 26050 small closed-shell molecules optimized by one of three DFT methods (B3LYP/6-31G*, PBEh-3c, B97-3c) with the covalent bond graphs recovered from the MP2 first-order density matrices by recently introduced property-oriented orbital localization procedure (CLPO). The dataset (https://dx.doi.org/10.5281/zenodo.2631844) contains the distances between H, B, C, N, O, F, Si, P, S, Cl, Ge, As, Se, Br atoms linked by 213404 single, 38732 double and 5031 triple bonds. The statistical distributions of lengths of the covalent bonds were analyzed for different pairs of chemical elements and the influence of electron delocalization on the bond lengths was studied. The average lengths of the bonds not affected by electron delocalization, obtained from the proposed dataset, have been found to be in good agreement with the average bond lengths derived from the available experimental data in the gas-phase.
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页数：10
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