EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
复制标题
DOI：
10.1002/jcc.540040303
复制
发表时间：
1983-01-01
影响因子：
3
通讯作者：
SCHLEYER, PV
中科院分区：
文献类型：
--
作者：
CLARK, T;CHANDRASEKHAR, J;SCHLEYER, PV
相对较小的扩散函数增强基组 3-21+G，被证明可以充分描述阴离子几何形状和质子亲和力。建议一般使用弥散轨道指数来增强更大的基组。
The relatively small diffuse function‐augmented basis set, 3‐21+G, is shown to describe anion geometries and proton affinities adequately. The diffusesporbital exponents are recommended for general use to augment larger basis sets.