refmol.txt
refmol.txt — 5.9 KB
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