Table of contents


1 Introduction 1

1.1 
General remarks 1

1.2 
Computational methods 2

1.2.1 
Empirical and semiempirical methods 2

1.2.2 
Ab initio methods 3



1.3 
Description of a computational procedure 6

1.4 
Timings 8

1.5 
Effects of solvation 9

1.6 
Reliability and accuracy 10

1.6.1 
Evaluation of MP2/6-31G(D,P) geometries 11

1.6.2 
Errors in experimental structures 16

1.6.2.1 
Vinyl alcohol 16

1.6.2.2 
Thioformic acid 17





1.7 
References for 1 - 1.6 18

1.8 
Arrangement of the tables 19

1.8.1 
General remarks on the content 19

1.8.2 
Presentation of the data and figures 19

1.8.3 
Order of molecules 19

1.8.4 
Nomenclature 20

1.8.5 
Index 20

1.8.6 
Diskette 20



1.9 
Books 21

1.10 
Journals 25

1.11 
Data bases 25

1.11.1 
The Quantum Chemistry Literature Data Base 25

1.11.2 
The Carnegie-Mellon Quantum Chemistry Archive 27



1.12 
Programs for computational chemistry 27

1.12.1 
Ab initio programs 27

1.12.2 
Semiempirical programs 28





2 Multiple bonds 31

3 Index 181


