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].