Appendix 2

 

molecule

functional

bond length
(Å)

bond angle
(° )

atomization energy
(kcal/mol)

   

CRYS.

GAUS.

CRYS.

GAUS.

CRYS.

GAUS.

               

CO

LDA

1.1427

1.1425

-

-

301.3

299.9

 

BP91

1.1497

1.1489

-

-

263.8

262.1

 

BLYP

1.1508

1.1503

-

-

261.9

263.5

 

LVWN

1.1419

1.1421

-

-

297.1

296.6

 

expt.

1.128

 

-

-

256.2

 
               

H2O

LDA

0.9767

0.9767

103.81

103.81

255.3

254.8

 

BP91

0.9762

0.9757

103.40

103.18

216.5

215.8

 

BLYP

0.9806

0.9795

103.48

102.89

220.7

221.0

 

LVWN

0.9758

0.9762

103.78

103.89

254.0

253.4

 

expt.

0.959

 

103.9

 

219.3

 
               

CH4

LDA

1.1026

1.1019

-

-

466.6

465.9

 

BP91

1.1014

1.0992

-

-

411.1

410.4

 

BLYP

1.1014

1.1004

-

-

419.7

419.7

 

LVWN

1.0959

1.1011

-

-

465.7

464.8

 

expt.

1.086

 

-

-

392.5

 
               

 

Table A3 - A comparison of results for molecules obtained using the CRYSTAL and GAUSSIAN 94 programs using various exchange-correlation functionals (LDA = Dirac-Slater exchange, Perdew-Zunger correlation (i.e. standard LDA), BP91 = Becke exchange/Perdew 91 correlation, BLYP = Becke exchange, Lee-Yang-Parr correlation, LVWN = Dirac-Slater exchange/Vosko-Wilk-Nusair correlation)

 

 

 

atom

functional

CRYSTAL

GAUSSIAN 94

H

LDA

0.47623

0.47623

exact energy:

BP91

0.49831

0.49810

0.5000

BLYP

0.49544

0.49545

 

LVWN

0.47604

0.47604

       

C

LDA

37.44458

37.44558

exact energy:

BP91

37.83020

37.83205

37.8450

BLYP

37.82757

37.82999

 

LVWN

37.44867

37.45018

       

O

LDA

74.47758

74.47876

exact energy:

BP91

75.04390

75.04636

75.067

BLYP

75.04327

75.04555

 

LVWN

74.48439

74.48571

       

Ne

LDA

128.13501

128.13514

exact energy:

BP91

128.88063

128.88060

128.939

BLYP

128.87957

128.87954

 

LVWN

128.14131

128.14147

       

 

Table A4 - A comparison of atomic energies (Hartree) calculated with the CRYSTAL and GAUSSIAN 94 [41] programs using various exchange-correlation functionals (LDA = Dirac-Slater exchange, Perdew-Zunger correlation (i.e. standard LDA), BP91 = Becke exchange/Perdew 91 correlation, BLYP = Becke exchange, Lee-Yang-Parr correlation, LVWN = Dirac exchange/Vosko-Wilk-Nusair correlation).The exact energies quoted are taken from reference [40].