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对《CRC物理与化学手册》第77版中收集的第三周期以前的所有已知实验构型的无机分子的构型 ,在MP2、B3LYP、B3PW91级别上进行了构型优化的系统性比较.优化采用基组为6 31G(d,p) ,6 311G(d,p),6 311G(2d,p).对大多数分子另比较了QCISD(T)方法 ,对多原子分子比较了BPW91方法 ,对含氢双原子分子也使用了QCISD方法.结果表明 ,键长的平均绝对偏差(单位 :pm)由小到大的顺序为 :B3PW91/6 311G(2d,p)(1.50),B3LYP/6 311G(2d,p)(1.73),MP2(full)/6 311G(2d,p)(1.75),B3PW91/6 311G(d,p)(1.82),QCISD(T,FC)/6 311G(d,p)(1.82),B3PW91/6 31G(d)(1.84),MP2(full)/6 311G(d,p)(1.87),MP2(full)/6 31G(d,p)(2.09),B3LYP/6 311G(d,p)(2.11),B3LYP/6 31G(d)(2.12),QCISD(T,FC)/6 31G(d,p)(2.14),BPW91/6 311G(2d,p)(2.88),BPW91/6 31G(d)(3.33)和BPW91/6 311G(d,p)(3.42).键长数目分别为248,248,246,248,187,248,246,246,248,248,187,151,151和151个.
A systematic comparison of configuration optimization at the MP2, B3LYP, B3PW91 levels was performed on the configuration of inorganic molecules of all known experimental configurations prior to the third cycle collected in CRC Physical and Chemical Handbook 77th Edition. The optimal basis set was 631G (d, p), 6 311G (d, p), 6 311G (2d, p). The QCISD (T) method was compared for most of the other molecules and the BPW91 method , And the QCISD method was also used for hydrogen-containing diatomic molecules. The results showed that the average absolute deviation (unit: pm) of the bond length was B3PW91 / 6 311G (2d, p) 6 311G (2d, p) (1.73), MP2 (full) / 6 311G (2d, p) (1.75), B3PW91 / 6 311G (d, p) (1.82), QCISD (T, FC) MP2 (full) / 6 311G (d, p) (1.87), MP2 (full) / 6 31G (d, p) (2.02), B3PW91 / 6 31G (d) (D, p) (2.11), B3LYP / 6 31G (d) (2.12), QCISD (T, FC) (2.88), BPW91 / 6 31G (d) (3.33) and BPW91 / 6 311G (d, p) (3.42). The number of bond lengths was 248,248,246,248,187,248,246,246,248,248,187,151,151 and 151, respectively.