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5. Tables

For detailed explanations of the meaning of the following tables 1-17 see Sec. 3.1, for tables 18-22 see Sec. 3.2.




Table 1: B2, R=3.13 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -48.751134 -48.759092 -48.766450 -48.829253 -48.742630
4-31G -48.953405 -48.960828 -48.969685 -49.051426 -48.945615
6-31G -49.013358 -49.021379 -49.029569 -49.106974 -49.583559
6-311G -49.064917 -49.072378 -49.078850 -49.113003 -49.665516
6-311G(d,p) -49.113682 -49.120836 -49.127568 -49.156699 -49.102234
6-311G(3df,2p) -49.152838 -49.158225 -49.164410 -49.184867 -49.139593
6-311++G -49.066636 -49.074051 -49.080497 -49.114295 -49.670688
Dunning DZ -49.044619 -49.052475 -49.056773 -49.082403 -49.036684
Dunning DZP -49.082232 -49.089432 -49.094560 -49.119004 -49.787531
Dunning DZP+diff -49.083394 -49.090541 -49.095783 -49.120513 -49.786059
Dunning TZ -49.063643 -49.071194 -49.077818 -49.114272 -49.661605
cc-p-VDZ -49.072115 -49.080373 -49.087292 -49.126796 -49.727998
cc-p-VTZ -49.121360 -49.126569 -49.133500 -49.157880 -49.108293
AUG cc-p-VDZ -49.080497 -49.088505 -49.094912 -49.128833 -49.727220




Table 2: B2, R=3.13 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -48.748966 -48.757182 -48.764715 -48.839818 -48.740443
4-31G -48.950762 -48.958444 -48.967563 -49.077452 -48.942960
6-31G -49.011157 -49.019430 -49.027829 -49.139437 -49.003115
6-311G -49.030472 -49.037706 -49.046694 -49.158408 -49.600385
6-311G(d,p) -49.076451 -49.083318 -49.092077 -49.138885 -49.742210
6-311G(3df,2p) -49.096937 -49.101448 -49.109735 -49.140053 -49.083486
6-311++G -49.031991 -49.039172 -49.048128 -49.148217 -49.605121
Dunning DZ -49.017109 -49.024893 -49.030785 -49.073897 -49.009149
Dunning DZP -49.052655 -49.059479 -49.066122 -49.101248 -49.042690
Dunning DZP+diff -49.053692 -49.060446 -49.067223 -49.102837 -49.043625
Dunning TZ -49.033240 -49.040383 -49.049218 -49.139848 -49.609209
cc-p-VDZ -49.067474 -49.076090 -49.083259 -49.127627 -49.056230
cc-p-VTZ -49.097514 -49.102643 -49.110571 -49.141289 -49.739408
AUG cc-p-VDZ -49.072671 -49.081069 -49.087874 -49.127420 -49.713183
AUG cc-p-VTZ -49.099559 -49.104305 -49.112014 -49.140237 -49.086344




Table 3: BH, R=2.35 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -25.033956 -25.038944 -25.037724 -25.039643 -25.039020
4-31G -25.135758 -25.141305 -25.139923 -25.142173 -25.141305
6-31G -25.167247 -25.172614 -25.171317 -25.173335 -25.172560
6-311G -25.194634 -25.198815 -25.197736 -25.199589 -25.199549
6-311G(d,p) -25.233940 -25.237485 -25.236603 -25.237918 -25.238558
6-311G(3df,2p) -25.251448 -25.254632 -25.253814 -25.255170 -25.256087
6-311++G -25.195699 -25.199840 -25.198772 -25.200603 -25.200521
Dunning DZ -25.182810 -25.187302 -25.186184 -25.187947 -25.187667
Dunning DZP -25.216566 -25.220145 -25.219254 -25.220605 -25.221310
Dunning DZP+diff -25.217546 -25.221129 -25.220234 -25.221599 -25.222324
Dunning TZ -25.193716 -25.198110 -25.196977 -25.198923 -25.198616
cc-p-VDZ -25.212815 -25.216913 -25.216006 -25.217230 -25.217483
cc-p-VTZ -25.236720 -25.240085 -25.239220 -25.240657 -25.241326
AUG cc-p-VDZ -25.217633 -25.221748 -25.220795 -25.222127 -25.222261
AUG cc-p-VTZ -25.241201 -25.244402 -25.243579 -25.244968 -25.245800




Table 4: BH, R=2.35 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -25.032868 -25.037975 -25.036762 -25.038607 -25.037969
4-31G -25.134418 -25.140127 -25.138748 -25.140903 -25.140010
6-31G -25.166151 -25.171634 -25.170355 -25.172270 -25.171502
6-311G -25.177471 -25.182689 -25.181403 -25.183452 -25.182461
6-311G(d,p) -25.215910 -25.219945 -25.218987 -25.220360 -25.220584
6-311G(3df,2p) -25.224928 -25.228724 -25.227752 -25.229357 -25.229595
6-311++G -25.178434 -25.183602 -25.182326 -25.184360 -25.183330
Dunning DZ -25.169350 -25.174468 -25.173373 -25.174895 -25.174228
Dunning DZP -25.202314 -25.206327 -25.205353 -25.206801 -25.207074
Dunning DZP+diff -25.203131 -25.207155 -25.206173 -25.207645 -25.207926
Dunning TZ -25.178746 -25.184031 -25.182710 -25.184864 -25.183681
cc-p-VDZ -25.210964 -25.215117 -25.214243 -25.215388 -25.215654
cc-p-VTZ -25.226400 -25.230067 -25.229129 -25.230655 -25.231036
AUG cc-p-VDZ -25.214427 -25.218631 -25.217707 -25.218949 -25.219073
AUG cc-p-VTZ -25.227304 -25.230885 -25.229966 -25.231497 -25.231938




Table 5: C2, R=2.38 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -75.252284 -75.222388 -75.243982 -75.252936 -75.249891
4-31G -75.566421 -75.535652 -75.557563 -75.566225 -75.563736
6-31G -75.646444 -75.616554 -75.637781 -75.645915 -75.643978
6-311G -75.704877 -75.674690 -75.697601 -75.708103 -75.698979
6-311G(d,p) -75.801671 -75.782256 -75.802303 -75.817771 -75.788482
6-311G(3df,2p) -75.857046 -75.838547 -75.857945 -75.872142 -75.841211
6-311++G -75.706746 -75.676529 -75.699533 -75.710187 -75.700551
Dunning DZ -75.672728 -75.645292 -75.664570 -75.670699 -75.670302
Dunning DZP -75.768652 -75.751544 -75.768954 -75.781575 -75.759574
Dunning DZP+diff -75.770327 -75.753102 -75.770683 -75.783539 -75.760971
Dunning TZ -75.707674 -75.676677 -75.700273 -75.711515 -75.701328
cc-p-VDZ -75.745753 -75.727009 -75.745961 -75.760684 -75.735719
cc-p-VTZ -75.828311 -75.808863 -75.828635 -75.843006 -75.813128
AUG cc-p-VDZ -75.757730 -75.739238 -75.758018 -75.772390 -75.747104
AUG cc-p-VTZ -75.846440 -75.827665 -75.846836 -75.860367 -75.830932




Table 6: C2, R=2.38 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -75.249383 -75.219467 -75.241189 -75.250510 -75.247199
4-31G -75.563889 -75.533095 -75.555140 -75.564162 -75.561395
6-31G -75.644207 -75.614300 -75.635652 -75.644113 -75.641914
6-311G -75.669908 -75.637088 -75.660636 -75.670732 -75.664487
6-311G(d,p) -75.762683 -75.741258 -75.762507 -75.779346 -75.749780
6-311G(3df,2p) -75.800216 -75.779201 -75.799878 -75.814907 -75.784871
6-311++G -75.671538 -75.638675 -75.662322 -75.672582 -75.665822
Dunning DZ -75.645586 -75.616250 -75.635738 -75.640997 -75.643302
Dunning DZP -75.738195 -75.719416 -75.737630 -75.750624 -75.729219
Dunning DZP+diff -75.739751 -75.720845 -75.739242 -75.752502 -75.730500
Dunning TZ -75.676569 -75.643239 -75.667206 -75.677667 -75.670498
cc-p-VDZ -75.740139 -75.721393 -75.740563 -75.756025 -75.730179
cc-p-VTZ -75.799344 -75.778801 -75.799264 -75.814474 -75.784410
AUG cc-p-VDZ -75.748562 -75.729899 -75.748998 -75.764201 -75.738008
AUG cc-p-VTZ -75.803710 -75.783131 -75.803353 -75.817819 -75.788571




Table 7: F2, R=2.82 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -197.914048 -197.913676 -197.914686 -197.915596 -197.916044
4-31G -198.741515 -198.740120 -198.741678 -198.742446 -198.742934
6-31G -198.927632 -198.926179 -198.927784 -198.928565 -198.928941
6-311G -199.050853 -199.048203 -199.050862 -199.052007 -199.050273
6-311G(d,p) -199.228720 -199.227931 -199.229618 -199.230985 -199.227379
6-311G(3df,2p) -199.373606 -199.373260 -199.374940 -199.376634 -199.370768
6-311++G -199.062715 -199.059467 -199.062705 -199.064118 -199.061342
Dunning DZ -198.999868 -198.998400 -199.000185 -199.001181 -198.999936
Dunning DZP -199.135706 -199.135705 -199.136875 -199.138267 -199.134817
Dunning DZP+diff -199.141913 -199.141836 -199.143180 -199.144732 -199.140587
Dunning TZ -199.083273 -199.080307 -199.083340 -199.084714 -199.081896
cc-p-VDZ -199.108729 -199.108744 -199.109637 -199.110683 -199.109431
cc-p-VTZ -199.332327 -199.331875 -199.333639 -199.335363 -199.329491
AUG cc-p-VDZ -199.167350 -199.166908 -199.168557 -199.170175 -199.165668




Table 8: F2, R=2.82 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -197.910679 -197.910373 -197.911371 -197.912322 -197.912688
4-31G -198.739527 -198.738185 -198.739733 -198.740530 -198.740973
6-31G -198.925817 -198.924412 -198.926008 -198.926816 -198.927152
6-311G -199.018279 -199.015239 -199.018143 -199.019307 -199.017749
6-311G(d,p) -199.186203 -199.185295 -199.187133 -199.188605 -199.184905
6-311G(3df,2p) -199.302381 -199.301821 -199.303711 -199.305513 -199.299691
6-311++G -199.029650 -199.025951 -199.029475 -199.030921 -199.028335
Dunning DZ -198.973694 -198.971942 -198.973893 -198.974882 -198.973803
Dunning DZP -199.108074 -199.107942 -199.109218 -199.110644 -199.107232
Dunning DZP+diff -199.114125 -199.113906 -199.115368 -199.116964 -199.112847
Dunning TZ -199.051797 -199.048433 -199.051705 -199.053087 -199.050471
cc-p-VDZ -199.101943 -199.102025 -199.102910 -199.104002 -199.102665
cc-p-VTZ -199.300447 -199.299977 -199.301819 -199.303639 -199.297665
AUG cc-p-VDZ -199.156386 -199.156002 -199.157664 -199.159352 -199.154747
AUG cc-p-VTZ -199.323355 -199.322711 -199.324898 -199.327014 -199.319654




Table 9: H2, R=2.04 bohr, E in H
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -1.108576 -1.111460 -1.110904 -1.111630 -1.110927
4-31G -1.112241 -1.114932 -1.114436 -1.115069 -1.114497
6-31G -1.112241 -1.114932 -1.114436 -1.115069 -1.114497
6-311G -1.115180 -1.118228 -1.117586 -1.118469 -1.117514
6-311G(d,p) -1.126694 -1.128455 -1.128022 -1.128670 -1.128559
6-311G(3df,2p) -1.129284 -1.130976 -1.130559 -1.131183 -1.131041
6-311++G -1.115237 -1.118278 -1.117638 -1.118518 -1.117568
Dunning DZ -1.112001 -1.114858 -1.114323 -1.115012 -1.114351
Dunning DZP -1.121831 -1.123685 -1.123216 -1.123963 -1.123784
Dunning DZP+diff -1.123787 -1.125609 -1.125148 -1.125883 -1.125692
Dunning TZ -1.107072 -1.110479 -1.109747 -1.110773 -1.109613
cc-p-VDZ -1.125345 -1.127062 -1.126682 -1.127192 -1.127171
cc-p-VTZ -1.130957 -1.132566 -1.132153 -1.132847 -1.132711
AUG cc-p-VDZ -1.127394 -1.129002 -1.128666 -1.129097 -1.129126
AUG cc-p-VTZ -1.131572 -1.133124 -1.132725 -1.133399 -1.133315




Table 10: HF, R=1.78 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -99.587341 -99.587377 -99.587455 -99.587567 -99.587855
4-31G -100.020553 -100.020421 -100.020607 -100.020716 -100.020854
6-31G -100.116008 -100.115856 -100.116062 -100.116179 -100.116222
6-311G -100.185280 -100.184699 -100.185271 -100.185487 -100.184984
6-311G(d,p) -100.300414 -100.300342 -100.300613 -100.300858 -100.299872
6-311G(3df,2p) -100.350460 -100.350266 -100.350537 -100.350328 -100.348279
6-311++G -100.197994 -100.196898 -100.197881 -100.198200 -100.196839
Dunning DZ -100.161709 -100.161429 -100.161830 -100.162077 -100.160993
Dunning DZP -100.252681 -100.252851 -100.253046 -100.253394 -100.251485
Dunning DZP+diff -100.259762 -100.259839 -100.260177 -100.260623 -100.257975
Dunning TZ -100.206147 -100.205273 -100.206083 -100.206361 -100.205299
cc-p-VDZ -100.233720 -100.233858 -100.233920 -100.234086 -100.233714
cc-p-VTZ -100.357540 -100.357515 -100.357881 -100.358270 -100.356299
AUG cc-p-VDZ -100.274331 -100.274283 -100.274685 -100.275104 -100.272813
AUG cc-p-VTZ -100.376242 -100.376079 -100.376628 -100.377126 -100.374337




Table 11: HF, R=1.78 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -99.585656 -99.585709 -99.585782 -99.585900 -99.586179
4-31G -100.019559 -100.019443 -100.019623 -100.019737 -100.019876
6-31G -100.115101 -100.114964 -100.115165 -100.115286 -100.115331
6-311G -100.168951 -100.168261 -100.168893 -100.169101 -100.168687
6-311G(d,p) -100.278930 -100.278837 -100.279134 -100.279394 -100.278406
6-311G(3df,2p) -100.181450 -100.180190 -100.181263 -100.181570 -100.180333
6-311++G -100.148582 -100.148217 -100.148662 -100.148899 -100.147893
Dunning DZ -100.238684 -100.238820 -100.239038 -100.239388 -100.237519
Dunning DZP -100.245697 -100.245729 -100.246099 -100.246551 -100.243944
Dunning DZP+diff -100.190362 -100.189358 -100.190235 -100.190499 -100.189545
Dunning TZ -100.230179 -100.230336 -100.230392 -100.230567 -100.230188
cc-p-VDZ -100.341090 -100.341066 -100.341448 -100.341858 -100.339866
cc-p-VTZ -100.268763 -100.268738 -100.269140 -100.269578 -100.267275
AUG cc-p-VDZ -100.354794 -100.354615 -100.355202 -100.355734 -100.352904




Table 12: N2, R=2.13 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -108.542792 -108.535877 -108.539995 -108.539892 -108.537068
4-31G -108.999457 -108.991744 -108.996092 -108.995750 -108.993614
6-31G -109.111751 -109.104222 -109.108419 -109.108036 -109.106264
6-311G -109.189171 -109.180333 -109.185913 -109.186147 -109.181288
6-311G(d,p) -109.362911 -109.359885 -109.363693 -109.366048 -109.355881
6-311G(3df,2p) -109.450048 -109.447541 -109.451245 -109.453852 -109.442035
6-311++G -109.195370 -109.186107 -109.191971 -109.192247 -109.187459
Dunning DZ -109.141166 -109.134720 -109.138299 -109.137918 -109.136488
Dunning DZP -109.312647 -109.311230 -109.313478 -109.315107 -109.308757
Dunning DZP+diff -109.314848 -109.313368 -109.315694 -109.317373 -109.310839
Dunning TZ -109.196506 -109.187368 -109.193122 -109.193356 -109.188435
cc-p-VDZ -109.291944 -109.289814 -109.292653 -109.294483 -109.287210
cc-p-VTZ -109.414363 -109.411625 -109.415401 -109.417937 -109.406805
AUG cc-p-VDZ -109.315777 -109.313438 -109.316552 -109.318571 -109.310818




Table 13: N2, R=2.13 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -108.539562 -108.532665 -108.536796 -108.536721 -108.533900
4-31G -108.997188 -108.989495 -108.993856 -108.993539 -108.991397
6-31G -109.109713 -109.102202 -109.106410 -109.106049 -109.104272
6-311G -109.154494 -109.144631 -109.150497 -109.150442 -109.146715
6-311G(d,p) -109.322322 -109.318754 -109.322942 -109.325404 -109.315396
6-311G(3df,2p) -109.385107 -109.381840 -109.386001 -109.388636 -109.377395
6-311++G -109.160368 -109.150046 -109.156203 -109.156178 -109.152568
Dunning DZ -109.114285 -109.107219 -109.110914 -109.110324 -109.109654
Dunning DZP -109.282694 -109.280910 -109.283378 -109.285007 -109.278836
Dunning DZP+diff -109.284769 -109.282916 -109.285467 -109.287150 -109.280793
Dunning TZ -109.164725 -109.154670 -109.160635 -109.160564 -109.156750
cc-p-VDZ -109.285651 -109.283574 -109.286444 -109.288372 -109.280947
cc-p-VTZ -109.382702 -109.379691 -109.383690 -109.386330 -109.375274
AUG cc-p-VDZ -109.305764 -109.303437 -109.306614 -109.308743 -109.300842
AUG cc-p-VTZ -109.390285 -109.387183 -109.391206 -109.393790 -109.382817




Table 14: NH2 -, R=2.26 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -54.094661 -54.095802 -54.095699 -54.096561 -54.095198
4-31G -54.424372 -54.425322 -54.425417 -54.426369 -54.424987
6-31G -54.503657 -54.504512 -54.504661 -54.505593 -54.504360
6-311G -54.581564 -54.582176 -54.582849 -54.584287 -54.581664
6-311G(d,p) -54.667773 -54.668900 -54.669206 -54.670530 -54.666815
6-311G(3df,2p) -54.750317 -54.751686 -54.752224 -54.754053 -54.748655
6-311++G -54.804586 -54.788613 -54.799966 -54.803229 -54.790746
Dunning DZ -54.584163 -54.584522 -54.584831 -54.585502 -54.585032
Dunning DZP -54.664709 -54.665538 -54.665591 -54.666311 -54.664858
Dunning DZP+diff -54.888852 -54.873205 -54.884435 -54.887291 -54.871283
Dunning TZ -54.671265 -54.669518 -54.671746 -54.673220 -54.670152
cc-p-VDZ -54.586494 -54.587810 -54.587682 -54.588595 -54.586592
cc-p-VTZ -54.765870 -54.766318 -54.767268 -54.768828 -54.763518
AUG cc-p-VDZ -54.889913 -54.877445 -54.886912 -54.889656 -54.874069
AUG cc-p-VTZ -54.975771 -54.954630 -54.970141 -54.974704 -54.947889




Table 15: NH2 -, R=2.26 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -54.093150 -54.094334 -54.094221 -54.095113 -54.093690
4-31G -54.423321 -54.424304 -54.424393 -54.425370 -54.423940
6-31G -54.502720 -54.503603 -54.503747 -54.504702 -54.503425
6-311G -54.564424 -54.564927 -54.565752 -54.567351 -54.564548
6-311G(d,p) -54.647540 -54.648673 -54.649040 -54.650473 -54.646632
6-311G(3df,2p) -54.717936 -54.719245 -54.719882 -54.721824 -54.716459
6-311++G -54.787251 -54.770211 -54.781836 -54.784837 -54.773500
Dunning DZ -54.570824 -54.571099 -54.571474 -54.572168 -54.571700
Dunning DZP -54.650059 -54.650861 -54.650946 -54.651689 -54.650213
Dunning DZP+diff -54.874155 -54.857763 -54.869219 -54.871900 -54.856612
Dunning TZ -54.655458 -54.653376 -54.655796 -54.657277 -54.654377
cc-p-VDZ -54.583638 -54.585005 -54.584864 -54.585807 -54.583738
cc-p-VTZ -54.751734 -54.752169 -54.753161 -54.754777 -54.749460
AUG cc-p-VDZ -54.885382 -54.872814 -54.882379 -54.885211 -54.869567
AUG cc-p-VTZ -54.958383 -54.936457 -54.952295 -54.956860 -54.930560




Table 16: OH-, R=1.90 bohr, E in H, full core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -74.986563 -74.986903 -74.986961 -74.987295 -74.987071
4-31G -75.361069 -75.361087 -75.361296 -75.361547 -75.361707
6-31G -75.443624 -75.443595 -75.443829 -75.444074 -75.444262
6-311G -75.505957 -75.505524 -75.506218 -75.506703 -75.505969
6-311G(d,p) -75.607961 -75.608074 -75.608423 -75.608907 -75.607340
6-311G(3df,2p) -75.681392 -75.681588 -75.682087 -75.682812 -75.679964
6-311++G -75.573757 -75.569762 -75.573085 -75.574151 -75.569692
Dunning DZ -75.497506 -75.497261 -75.497622 -75.497847 -75.497832
Dunning DZP -75.591268 -75.591479 -75.591588 -75.591864 -75.591277
Dunning DZP+diff -75.642081 -75.640607 -75.642330 -75.643264 -75.637489
Dunning TZ -75.552847 -75.551119 -75.552698 -75.553266 -75.551570
cc-p-VDZ -75.541436 -75.541772 -75.541806 -75.542094 -75.541693
cc-p-VTZ -75.679253 -75.679086 -75.679766 -75.680424 -75.677523
AUG cc-p-VDZ -75.656880 -75.654733 -75.657126 -75.658382 -75.651265
AUG cc-p-VTZ -75.737126 -75.734535 -75.737342 -75.738742 -75.730277




Table 17: OH-, R=1.90 bohr, E in H, frozen core
Basis MP4 F4 [2/2] $ \Pi$2 CCSD(T)
3-21G -74.984941 -74.985306 -74.985357 -74.985703 -74.985455
4-31G -75.360088 -75.360123 -75.360327 -75.360587 -75.360736
6-31G -75.442736 -75.442722 -75.442952 -75.443204 -75.443384
6-311G -75.489228 -75.488658 -75.489441 -75.489933 -75.489270
6-311G(d,p) -75.587051 -75.587132 -75.587521 -75.588032 -75.586460
6-311G(3df,2p) -75.646512 -75.646619 -75.647190 -75.647939 -75.645183
6-311++G -75.556830 -75.552401 -75.555940 -75.556979 -75.552825
Dunning DZ -75.484247 -75.483915 -75.484318 -75.484528 -75.484593
Dunning DZP -75.576878 -75.577058 -75.577185 -75.577460 -75.576905
Dunning DZP+diff -75.627622 -75.625975 -75.627800 -75.628734 -75.623064
Dunning TZ -75.537063 -75.535100 -75.536794 -75.537333 -75.535820
cc-p-VDZ -75.538166 -75.538526 -75.538554 -75.538855 -75.538430
cc-p-VTZ -75.663870 -75.663686 -75.664397 -75.665080 -75.662175
AUG cc-p-VDZ -75.651796 -75.649655 -75.652080 -75.653391 -75.646213
AUG cc-p-VTZ -75.717517 -75.714750 -75.717714 -75.719192 -75.710681


Table 18: Results of Morse fits of 4 molecules in a 6-311G basis
Molecule Method Morse fit Experimental data [29] ([30])
    $ \omega_{e}^{}$[cm-1] $ \omega_{e}^{}$xe[cm-1] $\ensuremath{\mathbf{D}_e}\>[$cm-1] $ \beta$[a.u.] $ \omega_{e}^{}$[cm-1] $ \omega_{e}^{}$xe[cm-1]
LiH MP4 1471 25.60 21091 0.6130 - -
  $ \Pi$2 1422 30.01 16833 0.6632 (1405.6) (23.20)
  CCSD(T) 1418 29.35 17145 0.6555    
N2 MP4 1859 18.96 45541 1.486 2359.6 14.46
  $ \Pi$2 2171 12.80 92706 1.216 (2358.6) (14.32)
  CCSD(T) 2154 16.37 70934 1.379    
HF MP4 4158 121.3 35642 1.389 4138.5 90.07
  $ \Pi$2 4145 122.5 35050 1.396 (4138.3) (89.88)
  CCSD(T) 4133 89.13 34567 1.402    
HCl MP4 2787 64.09 30353 1.020 2989.7 52.05
  $ \Pi$2 2731 63.62 29277 1.018 (2990.9) (52.82)
  CCSD(T) 2737 64.59 28970 1.026    




Table 19: Results of polynomial fits for LiH ( $ \mu$ = 0.881 amu, 6-311G basis)
Parameter 3rd degree Polynomial Fit 5th degree Polynomial Fit Experimental data [30]
  MP4 $ \Pi$2 CCSD(T) MP4 $ \Pi$2 CCSD(T)  
Ue[a.u.] -8.0183 -8.0194 -8.0197 -8.0182 -8.0193 -8.0196 --
Re [Å] 1.6232 1.6280 1.6290 1.6229 1.6280 1.6293 1.5957
ke [mdyn/Å] 1.035 1.006 0.998 0.961 0.932 0.924 --
$ \omega_{e}^{}$[cm-1] 1411 1392 1387 1361 1340 1334 1406
Be[cm-1] 7.257 7.214 7.204 7.260 7.214 7.202 7.5131
$ \alpha_{e}^{}$[cm-1] 0.181 0.195 0.200 0.215 0.224 0.228 0.213
$ \omega_{e}^{}$ xe[cm-1] 44.57 47.38 48.19 22.55 23.83 24.30 23.20
De[cm-1] 7.67 . 10-4 7.74 . 10-4 7.77 . 10-4 8.27 . 10-4 8.37 . 10-4 8.40 . 10-4 8.62 . 10-4


Table 20: Results of polynomial fits for HF ( $ \mu$ = 0.957 amu,6-311G basis)
Parameter 3rd degree Polynomial Fit 5th degree Polynomial Fit Experimental data [30]
  MP4 $ \Pi$2 CCSD(T) MP4 $ \Pi$2 CCSD(T)  
Ue[a.u.] -100.1860 -100.1862 -100.1857 -100.1853 -100.1855 -100.1850 --
Re [Å] 0.9348 0.9347 0.9347 0.9376 0.9376 0.9376 0.9168
ke [mdyn/Å] 9.778 9.767 9.755 8.119 8.107 8.097 --
$ \omega_{e}^{}$[cm-1] 4164 4162 4159 3795 3792 3789 4138
Be[cm-1] 20.150 20.150 20.150 20.025 20.026 20.026 20.956
$ \alpha_{e}^{}$[cm-1] 0.842 0.845 0.848 0.906 0.911 0.914 0.798
$ \omega_{e}^{}$ xe[cm-1] 224.7 225.6 226.4 90.58 91.49 92.35 89.88
De[cm-1] 18.87 . 10-4 18.90 . 10-4 18.92 . 10-4 22.31 . 10-4 22.35 . 10-4 22.37 . 10-4 21.51 . 10-4




Table 21: Results of polynomial fits for HCl ( $ \mu$ = 0.980 amu, 6-311G basis)
Parameter 3rd degree Polynomial Fit 5th degree Polynomial Fit Experimental data [30]
  MP4 $ \Pi$2 CCSD(T) MP4 $ \Pi$2 CCSD(T)  
Ue[a.u.] -460.1804 -460.1818 -460.1813 -460.1796 -460.1806 -460.1806 --
Re [Å] 1.3315 1.3388 1.3333 1.3369 1.3385 1.3391 1.2746
ke [mdyn/Å] 4.780 4.753 4.709 3.945 3.872 3.877 --
$ \omega_{e}^{}$[cm-1] 2879 2870 2857 2615 2590 2592 2991
Be[cm-1] 9.702 9.596 9.676 9.624 9.601 9.592 10.59
$ \alpha_{e}^{}$[cm-1] 0.266 0.203 0.275 0.266 0.288 0.272 0.307
$ \omega_{e}^{}$ xe[cm-1] 101.1 76.00 104.6 35.48 40.36 36.94 52.82
De[cm-1] 4.41 . 10-4 4.29 . 10-4 4.44 . 10-4 5.21 . 10-4 5.27 . 10-4 5.26 . 10-4 5.32 . 10-4


Table 22: Results of polynomial fits for N2 ( $ \mu$ = 7.002 amu, 6-311G basis)
Parameter 3rd degree Polynomial Fit 5th degree Polynomial Fit Experimental data [30]
  MP4 $ \Pi$2 CCSD(T) MP4 $ \Pi$2 CCSD(T)  
Ue [a.u.] -109.1901 -109.1919 -109.1868 -109.1898 -109.1861 -109.1812 --
Re [Å] 1.1330 1.1355 1.1319 1.1449 1.1328 1.1284 1.0977
ke [mdyn/Å] 18.69 23.91 24.48 15.54 18.59 19.37 --
$ \omega_{e}^{}$[cm-1] 2128 2407 2436 1941 2123 2167 2359
Be[cm-1] 1.875 1.866 1.878 1.836 1.875 1.890 1.998
$ \alpha_{e}^{}$[cm-1] 0.0333 0.0107 0.0104 0.0248 0.0183 0.0179 0.0173
$ \omega_{e}^{}$ xe[cm-1] 66.93 17.43 17.07 27.11 13.66 13.84 14.32
De[cm-1] 5.82 . 10-6 4.49 . 10-6 4.47 . 10-6 6.57 . 10-6 5.86 . 10-6 5.75 . 10-6 5.76 . 10-6

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Next: 6. Figures Up: Performance of the Effective-characteristic-polynomial Previous: 4. Acknowledgement
Herbert H. H. Homeier (herbert.homeier@na-net.ornl.gov)