W4-11-GEOM database

Contents: The W4-11-GEOM database contains CCSD(T)/jul-cc-pV(6+d)Z reference geometries for all the molecules apart from the following larger 14 larger organic molecules, for which the reference geometries are obtained at the CCSD(T)/jul-cc-pV(5+d)Z level of theory: acetaldehyde.xyz, acetic.xyz, c2h3f.xyz, c2h5f.xyz, ch2ch.xyz, ch2nh2.xyz, ch3nh.xyz, ch3nh2.xyz, ethanol.xyz, formic.xyz, methanol.xyz, propane.xyz, propene.xyz, and propyne.xyz. Description: The W4-11-GEOM database includes 122 species, which cover a broad spectrum of bonding situations with a range of single and multiple bonds that involve varying degrees of covalent and ionic characters. The reference geometries have been optimized on the electronic potential energy surface (PES) at the CCSD(T)/jul-cc-pV(6+d)Z level of theory, except for a small subset of larger molecules with low spatial symmetries for which the reference geometries were optimized at the CCSD(T)/jul-cc-pV(5+d)Z level of theory. The W4-11-GEOM dataset includes 85 closed shell, 21 radical, 9 singlet carbene, and 7 triplet species. In terms of elemental composition, the dataset includes 88 first-row species (containing H and B–F), 17 second-row species (containing H and Al–Cl), and 17 mixed first- and second-row species (containing H, B–F, and Al–Cl atoms). Overall, the database includes 246 symmetry-unique bonds and 133 key bond angles: 96 X-Y-H, 22 X-Y-Z, and 15 H-X-H angles. In terms of bond distances, it includes 117 single bonds involving hydrogen (H–X), 65 single bonds between non-hydrogen atoms (X–Y), 49 double bonds (X=Y), and 15 triple bonds (X≡Y), where X and Y are non-hydrogen atoms from the first and second rows of the Periodic Table. For further details see: P. R. Spackman, D. Jayatilaka, A. Karton, J. Chem. Phys. 145, 104101 (2016). http://dx.doi.org/10.1063/1.4962168

数据集内容：W4-11-GEOM 数据库包含除以下14种较大有机分子外所有分子的CCSD(T)/jul-cc-pV(6+d)Z高精度参考几何构型，该14种分子的参考几何构型采用CCSD(T)/jul-cc-pV(5+d)Z理论级别计算得到：acetaldehyde.xyz、acetic.xyz、c2h3f.xyz、c2h5f.xyz、ch2ch.xyz、ch2nh2.xyz、ch3nh.xyz、ch3nh2.xyz、ethanol.xyz、formic.xyz、methanol.xyz、propane.xyz、propene.xyz、propyne.xyz。
数据集说明：W4-11-GEOM 数据库共收录122个物种，涵盖丰富多样的成键模式，包含具有不同共价与离子键特征的单键及多重键。除少数空间对称性较低的较大分子子集外，所有物种的参考几何构型均在电子势能面（PES, Electronic Potential Energy Surface）上以CCSD(T)/jul-cc-pV(6+d)Z理论级别优化得到；该子集分子的参考几何构型采用CCSD(T)/jul-cc-pV(5+d)Z理论级别优化。本数据集包含85个闭壳层物种、21个自由基物种、9个单线态卡宾物种以及7个三线态物种。从元素组成来看，本数据集包含88个第一周期物种（仅含H与B~F元素）、17个第二周期物种（仅含H与Al~Cl元素），以及17个包含第一、第二周期元素的混合物种（含H、B~F及Al~Cl原子）。整体而言，该数据库包含246个对称性唯一的化学键与133个关键键角：其中96个为X-Y-H型键角、22个为X-Y-Z型键角，以及15个H-X-H型键角。从键长维度分类，本数据集包含117个含氢单键（H–X）、65个非氢原子间单键（X–Y）、49个双键（X=Y）与15个三键（X≡Y），其中X与Y为元素周期表第一、第二周期的非氢原子。更多详细信息可参阅：P. R. Spackman, D. Jayatilaka, A. Karton, J. Chem. Phys. 145, 104101 (2016). http://dx.doi.org/10.1063/1.4962168