refmol.txt

Dateiinhalt

#This is a text version of
#the reference C6aa parameters,
#coordination numbers and 
#unpaired electrons
#also given on the homepage.

#Compound ; No. of unpaired electrons; C6aa ; CN

h2 0 3.0267 0.91180
h 1 7.5916 0.00000
he 0 1.5583 0.00000
li 1 1163.4454 0.00000
lih 0 85.3197 0.98650
be 0 257.4863 0.00000
beh 1 135.8445 0.98080
beh2 0 55.1364 1.96970
b 1 107.1777 0.00000
bh 2 75.3686 0.97060
bh2 1 53.1128 1.94410
bh3 0 31.4436 2.91280
b2h6 0 28.0315 4.58560
c 2 49.1130 0.00000
ch 1 43.2452 0.98680
c2h2 0 29.3602 1.99850
c2h4 0 25.7809 2.99870
c2h6 0 18.2067 3.98440
n 3 25.2685 0.00000
nh 2 22.1241 0.99440
n2h2 0 19.6768 2.01430
nh3 0 15.5817 2.99030
o 2 15.5059 0.00000
oh 1 12.8161 0.99250
oh2 0 10.3708 1.98870
f 1 9.6916 0.00000
fh 0 7.1341 0.99820
ne 0 6.2896 0.00000
na 1 1608.0286 0.00000
nah 0 186.1052 0.96840
mg 0 683.3758 0.00000
mgh 1 451.2708 0.96280
mgh2 0 175.5616 1.94960
al 1 540.5406 0.00000
alh 2 437.7575 0.96480
alh2 1 256.7497 1.93110
alh3 0 153.5945 2.91460
si 2 317.8574 0.00000
sih 1 270.2650 0.95070
sih2 2 233.1254 1.94350
si2h4 0 221.5046 2.94070
si2h6 0 149.7734 3.86770
p 3 191.6887 0.00000
ph 2 180.6238 0.99470
p2h2 0 175.5534 2.01020
ph3 0 151.6886 2.98590
s 2 134.0066 0.00000
sh 1 130.9965 0.99480
sh2 0 125.8109 1.99030
cl 1 92.3460 0.00000
clh 0 90.3985 0.99720
ar 0 64.6462 0.00000
k 1 4983.5009 0.00000
k2h 0 338.0207 0.97670
ca 0 2352.6862 0.00000
cah 1 1525.1891 0.98310
cah2 0 343.3343 1.93490
sc 1 1702.6213 0.00000
sch2 1 324.5068 1.86270
sch3 0 313.9846 2.89990
ti 2 1361.9185 0.00000
tih2 2 301.9988 1.82990
tih4 0 321.5890 3.86750
v 3 1116.0984 0.00000
vh2 3 290.1436 1.91380
vh3 2 269.3349 2.91100
cr 6 690.7425 0.00000
crh2 4 285.6905 1.82690
crh2 0 153.3435 10.61910
mn 5 802.7484 0.00000
mnh2 5 239.5554 1.64060
mnh 0 113.8463 9.88490
fe 4 491.3349 0.00000
feh2 4 204.9925 1.64830
fe 0 109.5041 9.13760
co 3 532.7794 0.00000
coh2 3 186.5462 1.71490
coh3 0 148.0657 2.92630
coh9 0 118.2863 7.77850
ni 2 574.7436 0.00000
nih2 2 178.3311 1.79370
nih8 0 128.7820 6.54580
nih8 0 141.8763 6.29180
cu 1 337.1808 0.00000
cuh 0 174.9969 0.95760
zn 0 340.5213 0.00000
znh2 0 153.4528 1.94190
ga 1 483.7516 0.00000
gah 2 421.6497 0.96010
gah2 1 257.8727 1.93150
gah3 0 172.3153 2.92330
ge 2 363.5474 0.00000
geh 1 316.8521 0.94340
geh2 2 286.6545 1.94470
geh3 1 229.9498 2.91860
geh4 0 180.2912 3.89720
as 3 262.9498 0.00000
ash 2 254.1924 0.98890
ash2 1 241.2494 1.97930
ash3 0 224.2851 2.97090
se 2 213.6738 0.00000
seh 1 213.7862 0.99010
seh2 0 210.5231 1.98120
br 1 167.1297 0.00000
brh 0 169.2375 0.99740
kr 0 130.4017 0.00000
rb 1 6138.7755 0.00000
rbh 0 476.2591 0.97380
sr 0 3381.3672 0.00000
srh 1 2312.6602 0.98010
srh2 0 491.7448 1.91430
y 1 2365.8925 0.00000
yh2 1 1132.2983 1.91530
yh3 0 451.0845 2.89030
zr 2 1822.7181 0.00000
zrh2 2 568.6789 1.93550
zrh4 0 458.6896 3.91060
nb 3 1475.2500 0.00000
nbh2 3 580.5824 1.95450
nbh3 2 428.8962 2.92250
mo 6 845.8972 0.00000
moh2 4 502.0073 1.94200
moh2 0 337.1075 11.05560
tc 5 1067.0169 0.00000
tch2 5 649.7143 1.66820
tch 0 265.8654 9.54020
ru 4 598.1988 0.00000
ruh2 4 379.2655 1.85840
ru 0 239.0071 8.88950
rh 3 713.9427 0.00000
rhh2 3 332.2425 1.90030
rhh3 0 244.6586 2.96960
pd 2 608.5041 0.00000
pdh2 2 286.9519 1.86300
pdh8 0 265.8746 5.70950
ag 1 426.7450 0.00000
agh 0 268.6130 0.96790
cd 0 468.1900 0.00000
cdh2 0 263.4508 1.95390
in 1 757.7397 0.00000
inh 2 678.9920 0.96330
inh2 1 427.9140 1.93780
inh3 0 310.8315 2.93530
sn 2 627.5677 0.00000
snh 1 542.0439 0.95140
snh2 2 505.4148 1.95050
snh3 1 409.1453 2.92590
snh4 0 336.1020 3.91230
sb 3 492.9379 0.00000
sbh 2 473.4703 0.97490
sbh2 1 448.0573 1.95230
sbh3 0 417.3790 2.93150
te 2 425.5355 0.00000
teh 1 425.1015 0.98110
teh2 0 418.5789 1.96390
i 1 351.9667 0.00000
ih 0 358.4995 0.99680
xe 0 290.2223 0.00000
cs 1 9330.7294 0.00000
csh 0 649.0924 0.99090
ba 0 5726.9887 0.00000
bah 1 4171.7842 0.97970
bah2 0 716.5475 1.84670
la 1 3990.6172 0.00000
lah2 1 1850.0003 1.93730
lah3 0 766.0202 2.91750
ceh3 1 688.0353 2.79910
pr 3 4342.2386 0.00000
prh3 2 647.0250 2.94250
nd 4 3924.4211 0.00000
ndh3 3 620.5206 2.94550
pm 5 3710.9375 0.00000
pmh3 4 581.7435 2.94130
sm 6 3522.0508 0.00000
smh3 5 587.7891 2.93000
eu 7 3358.3122 0.00000
euh2 7 549.0281 1.82860
gd 8 1891.6719 0.00000
gdh3 7 595.3628 2.87320
tb 7 2851.6677 0.00000
tbh3 6 524.9195 2.90860
dy 6 2617.3310 0.00000
dyh3 5 544.4356 2.89650
ho 3 2664.1668 0.00000
hoh3 4 472.7950 2.92420
er 2 2545.1713 0.00000
erh3 3 446.2314 2.92820
tm 1 2437.4539 0.00000
tmh3 2 440.5228 2.92460
yb 0 2390.1227 0.00000
ybh3 1 487.0753 2.84820
lu 1 1597.4796 0.00000
luh3 0 411.5665 2.92190
hf 2 1441.2394 0.00000
hfh2 2 780.3872 1.92540
hfh4 0 420.9766 3.88400
ta 3 1163.8241 0.00000
tah2 3 659.7501 1.94590
tah3 2 458.7677 2.89880
w 4 814.3622 0.00000
wh2 4 543.4036 1.92920
wh2 0 398.0973 10.91530
re 5 836.3310 0.00000
reh2 5 561.4338 1.81040
reh 0 332.1448 9.80540
os 4 678.5278 0.00000
osh2 4 426.1903 1.88580
os 0 297.8338 9.15270
ir 3 566.0660 0.00000
irh2 3 378.4939 1.86480
irh3 0 305.5258 2.94240
pt 2 391.1448 0.00000
pth2 2 346.3610 1.91880
pth8 0 336.8727 6.66690
au 1 342.3526 0.00000
auh 0 317.1561 0.98460
hg 0 362.0755 0.00000
hgh2 0 298.8616 1.98960
tl 1 792.2378 0.00000
tlh 2 778.6188 0.92670
tlh2 1 487.7418 1.93020
tlh3 0 389.6069 2.94200
pb 2 738.8156 0.00000
pbh 1 632.9991 0.93830
pbh2 0 544.4563 1.93560
pbh3 1 524.1840 2.90810
pbh4 0 455.2854 3.90980
bi 3 617.5296 0.00000
bih 2 594.0457 0.98200
bih2 1 566.0497 1.96550
bih3 0 533.8810 2.95000
po 2 562.6011 0.00000
poh 1 563.2463 0.98150
poh2 0 558.9712 1.96390
at 1 483.6536 0.00000
ath 0 495.4474 0.99540
rn 0 412.8275 0.00000
fr 1 7314.7398 0.00000
frh 0 822.0482 0.97050
ra 0 5305.4399 0.00000
rah 1 3787.5943 0.96620
rah2 0 867.5584 1.80750
ac 1 3799.6565 0.00000
ach3 0 906.0448 2.90700
th 2 2847.2704 0.00000
thh3 1 1224.5933 2.88440
pa 3 2908.9206 0.00000
pah3 2 980.3758 2.87380
u 4 2721.5209 0.00000
uh3 3 753.8617 2.88780
np 5 3032.9760 0.00000
nph3 4 698.1644 2.90950
pu 6 2815.2366 0.00000
puh2 6 1051.2468 1.92090