Supplementary material for Lau et al. (2000) Proc. Natl. Acad. Sci. USA 97 (18), 9937-9942.
Table 5.
AM1-system specific parametersParameter | 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 |
| 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.