A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size

被引：12

作者：

Benassi, R ^{[1
]}

机构：

[1] Univ Modena & Reggio E, Dept Chem, I-41100 Modena, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2001年 / 106卷 / 04期

关键词：

model chemistry; CBS-4M theory; thermochemistry; sulfur compounds; ab initio molecular orbital methods;

D O I：

10.1007/s002140100274

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：

In order to calculate more accurately the enthalpies of formation, DeltaH(t)(o)(298 K), for large molecules using the CBS-4M method, a new formulation of the empirical higher-level correction to the energy is proposed: posed: DeltaE = a\S\I-2(ii)ii + b(n(alpha) + n(beta)) + c Delta [S-2] + Sigman(i)d(i). The new methodology (CBS-4MB) applied to a set of 114 molecules of different size significantly decreases the mean absolute deviation from 3.78 to 2.06 kcal/mol.

引用

页码：259 / 263

页数：5

共 14 条

[11] A complete basis set model chemistry. VI. Use of density functional geometries and frequencies [J].

Montgomery, JA ;

Frisch, MJ ;

Ochterski, JW ;

Petersson, GA .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) :2822-2827

[12]

Nicolaides A, 1996, MOL PHYS, V88, P759, DOI 10.1080/00268979609482452

[13] A complete basis set model chemistry .5. Extensions to six or more heavy atoms [J].

Ochterski, JW ;

Petersson, GA ;

Montgomery, JA .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (07) :2598-2619

[14] Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry [J].

Petersson, GA ;

Malick, DK ;

Wilson, WG ;

Ochterski, JW ;

Montgomery, JA ;

Frisch, MJ .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (24) :10570-10579

← 1 2 →