Supplementary material for Lau et al. (2000) Proc. Natl. Acad. Sci. USA 97 (18), 9937-9942.

Table 5.

AM1-system specific parameters

Parameter

H

C

O

Cl

USS

-13.0087490

-47.2903970

-86.9891600

-100.6265110

UPP

 

-36.2171790

-71.8809970

-53.6245110

GSS

14.8015930

11.1823970

15.7266270

16.0907640

GSP

 

10.2695520

10.5318870

8.0075200

GPP

 

10.7615790

13.6528410

7.5012170

GP2

 

9.1351900

12.3394640

7.4938980

HSP

 

2.2892760

0.5953230

3.4990060

ALFA

3.4032420

2.6943150

3.2171540

2.5195580

EISOL

-13.0087490

-111.0111035

-290.5217815

-315.7656630

BETAS

-5.6589240

-11.8920690

-45.2085820

-27.5136040

BETAP

 

-9.7846820

-24.7667820

-11.5868390

ZS

0.9692370

1.5731840

3.8181470

2.2603620

ZP

 

1.8516500

2.3924770

2.1563000

ZD

 

 

 

0.9961330

DD

 

0.8290262

0.4060067

0.9132700

QQ

 

0.6614343

0.5117011

0.7760145

AM

0.5439483

0.4109450

0.5779427

0.5913245

AD

0.5439483

0.5900200

0.5325908

0.6847912

AQ

0.5439483

0.7480813

0.8318246

0.3650321

VS

-13.6050000

-21.3400000

-35.3000000

-25.2600000

VP

0.0000000

-11.5400000

-17.9100000

-15.0900000

FN11

1.1156830

0.0501730

-1.1290140

-0.1724930

FN21

5.0538290

6.0046720

6.0424160

5.9980690

FN31

1.5363780

1.6540040

1.6022330

1.0970440

FN12

-1.0798230

0.0507060

1.1374770

-0.0133140

FN22

6.0364500

5.9984140

5.8988570

1.9587720

FN32

1.5701960

0.8995960

1.5980510

2.2629640

FN13

-0.0183360

-0.0200610

 

 

FN23

2.0000000

5.0000000

 

 

FN33

2.1000000

2.0500000

 

 

FN14

 

-0.0012600

 

 

FN24

 

5.0000000

 

 

FN34

 

2.6500000

 

 

Values are in eV.