! Def2-TZVPP ! Elements References ! -------- ---------- ! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence ! quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). ! **** H 0 S 3 1.00 34.0613410 0.60251978E-02 5.1235746 0.45021094E-01 1.1646626 0.20189726 S 1 1.00 0.32723041 1.0000000 S 1 1.00 0.10307241 1.0000000 P 1 1.00 1.40700000 1.0000000 P 1 1.00 0.38800000 1.0000000 D 1 1.00 1.05700000 1.0000000 **** He 0 S 3 1.00 98.078321616 0.75803064967E-02 14.764404247 0.54848620937E-01 3.3185831473 0.22074382186 S 1 1.00 0.87413869551 1.0000000 S 1 1.00 0.24459897208 1.0000000 P 1 1.00 3.04400000 1.0000000 P 1 1.00 0.75800000 1.0000000 D 1 1.00 1.96500000 1.0000000 **** Li 0 S 6 1.00 6269.2628010 0.20540968826E-03 940.31612431 0.15916554089E-02 214.22107528 0.82869829707E-02 60.759840184 0.33856374249E-01 19.915152032 0.11103225876 7.3171509797 0.27449383329 S 2 1.00 2.9724674216 0.23792456411 1.2639852314 0.30765411924 S 1 1.00 0.51427489953 1.0000000 S 1 1.00 0.77030885901E-01 1.0000000 S 1 1.00 0.28938896433E-01 1.0000000 P 1 1.00 0.4000000 1.0000000 P 1 1.00 0.0600000 1.0000000 P 1 1.00 3.3270000 1.0000000 D 1 1.00 0.1319000 1.0000000 **** Be 0 S 6 1.00 4700.2365626 0.23584389316E-03 704.82845622 0.18243791019E-02 160.43110478 0.93966148224E-02 45.425347336 0.36908924159E-01 14.798334125 0.10897561281 5.3512452537 0.21694284551 S 2 1.00 2.1542044819 0.44695408857 0.93363744400 0.20866985771 S 1 1.00 0.18791432989 1.0000000 S 1 1.00 0.74648267947E-01 1.0000000 S 1 1.00 0.32650484598E-01 1.0000000 P 2 1.00 0.71695694366 -0.16877854032 0.19541932860 -0.51403419628 P 1 1.00 3.6316917145 1.0000000 P 1 1.00 0.60515465890E-01 1.0000000 D 1 1.00 0.1800000 1.0000000 **** B 0 S 6 1.00 8564.8660687 0.22837198155E-03 1284.1516263 0.17682576447E-02 292.27871604 0.91407080516E-02 82.775469176 0.36342638989E-01 27.017939269 0.11063458441 9.8149619660 0.23367344321 S 2 1.00 3.9318559059 0.41818777978 1.6595599712 0.22325473798 S 1 1.00 0.35762965239 1.0000000 S 1 1.00 0.14246277496 1.0000000 S 1 1.00 0.60560594768E-01 1.0000000 P 4 1.00 22.453875803 0.50265575179E-02 5.1045058330 0.32801738965E-01 1.4986081344 0.13151230768 0.50927831315 0.33197167769 P 1 1.00 0.18147077798 1.0000000 P 1 1.00 0.64621893904E-01 1.0000000 D 1 1.00 0.66100000 1.0000000 D 1 1.00 0.19900000 1.0000000 F 1 1.00 0.49000000 1.0000000 **** C 0 S 6 1.00 13575.3496820 0.22245814352E-03 2035.2333680 0.17232738252E-02 463.22562359 0.89255715314E-02 131.20019598 0.35727984502E-01 42.853015891 0.11076259931 15.584185766 0.24295627626 S 2 1.00 6.2067138508 0.41440263448 2.5764896527 0.23744968655 S 1 1.00 0.57696339419 1.0000000 S 1 1.00 0.22972831358 1.0000000 S 1 1.00 0.95164440028E-01 1.0000000 P 4 1.00 34.697232244 0.53333657805E-02 7.9582622826 0.35864109092E-01 2.3780826883 0.14215873329 0.81433208183 0.34270471845 P 1 1.00 0.28887547253 1.0000000 P 1 1.00 0.10056823671 1.0000000 D 1 1.00 1.09700000 1.0000000 D 1 1.00 0.31800000 1.0000000 F 1 1.00 0.76100000 1.0000000 **** N 0 S 6 1.00 19730.8006470 0.21887984991E-03 2957.8958745 0.16960708803E-02 673.22133595 0.87954603538E-02 190.68249494 0.35359382605E-01 62.295441898 0.11095789217 22.654161182 0.24982972552 S 2 1.00 8.9791477428 0.40623896148 3.6863002370 0.24338217176 S 1 1.00 0.84660076805 1.0000000 S 1 1.00 0.33647133771 1.0000000 S 1 1.00 0.13647653675 1.0000000 P 4 1.00 49.200380510 0.55552416751E-02 11.346790537 0.38052379723E-01 3.4273972411 0.14953671029 1.1785525134 0.34949305230 P 1 1.00 0.41642204972 1.0000000 P 1 1.00 0.14260826011 1.0000000 D 1 1.00 1.65400000 1.0000000 D 1 1.00 0.46900000 1.0000000 F 1 1.00 1.09300000 1.0000000 **** O 0 S 6 1.00 27032.3826310 0.21726302465E-03 4052.3871392 0.16838662199E-02 922.32722710 0.87395616265E-02 261.24070989 0.35239968808E-01 85.354641351 0.11153519115 31.035035245 0.25588953961 S 2 1.00 12.260860728 0.39768730901 4.9987076005 0.24627849430 S 1 1.00 1.1703108158 1.0000000 S 1 1.00 0.46474740994 1.0000000 S 1 1.00 0.18504536357 1.0000000 P 4 1.00 63.274954801 0.60685103418E-02 14.627049379 0.41912575824E-01 4.4501223456 0.16153841088 1.5275799647 0.35706951311 P 1 1.00 0.52935117943 1.0000000 P 1 1.00 0.17478421270 1.0000000 D 1 1.00 2.31400000 1.0000000 D 1 1.00 0.64500000 1.0000000 F 1 1.00 1.42800000 1.0000000 **** F 0 S 6 1.00 35479.1004410 0.21545014888E-03 5318.4728983 0.16700686527E-02 1210.4810975 0.86733211476E-02 342.85518140 0.35049933175E-01 112.01943181 0.11165320133 40.714740248 0.25988506647 S 2 1.00 16.039678111 0.39422966880 6.5038186740 0.24998238551 S 1 1.00 1.5440477509 1.0000000 S 1 1.00 0.61223452862 1.0000000 S 1 1.00 0.24027979698 1.0000000 P 4 1.00 80.233900483 0.63685999134E-02 18.594010743 0.44303143530E-01 5.6867902653 0.16867248708 1.9511006294 0.36166346255 P 1 1.00 0.66970211298 1.0000000 P 1 1.00 0.21651300410 1.0000000 D 1 1.00 3.10700000 1.0000000 D 1 1.00 0.85500000 1.0000000 F 1 1.00 1.91700000 1.0000000 **** Ne 0 S 6 1.00 45069.4640220 0.21687155182E-03 6755.9768656 0.16812736757E-02 1537.6502864 0.87356062782E-02 435.51697667 0.35361266922E-01 142.28655638 0.11321521454 51.692153804 0.26654653104 S 2 1.00 20.315870490 0.39631959951 8.2021942646 0.25582811251 S 1 1.00 1.9681276278 1.0000000 S 1 1.00 0.77904756001 1.0000000 S 1 1.00 0.30229502043 1.0000000 P 4 1.00 99.782996032 0.65569234163E-02 23.176124101 0.45888009138E-01 7.1163945872 0.17331287812 2.4418711435 0.36475267512 P 1 1.00 0.83389605766 1.0000000 P 1 1.00 0.26607311301 1.0000000 D 1 1.00 4.01400000 1.0000000 D 1 1.00 1.09600000 1.0000000 F 1 1.00 2.54400000 1.0000000 **** Na 0 S 7 1.00 26041.1099270 0.61806342811E-03 3906.1268548 0.47748604414E-02 888.97454993 0.24471684829E-01 251.45497961 0.94755394977E-01 81.650143512 0.26867496920 28.904158401 0.47925475440 10.625782932 0.33248591469 S 3 1.00 53.769410179 0.19527731872E-01 16.308243025 0.92648010794E-01 2.3730384125 -0.39938670172 S 2 1.00 0.95730772603 1.6428595391 0.40806460959 0.55692596966 S 1 1.00 0.49967582329E-01 1.0000000 S 1 1.00 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1.00 1.7735933962 1.0000000 S 1 1.00 0.45197413664 1.0000000 S 1 1.00 0.16613377099 1.0000000 P 6 1.00 3019.6955723 0.24971049798E-02 715.35481126 0.20419267596E-01 229.98328751 0.96897148309E-01 86.167844615 0.28053901252 34.667870802 0.44606390473 14.113870307 0.24410073923 P 4 1.00 57.085653082 -0.21855950710E-01 8.8193845840 0.32707075320 3.9340302872 0.57855229520 1.7998830384 0.33570987698 P 1 1.00 0.66899410512 1.0000000 P 1 1.00 0.27136238231 1.0000000 P 1 1.00 0.10083790243 1.0000000 D 5 1.00 168.85370257 0.89663981988E-02 49.977949919 0.62062059316E-01 18.274913338 0.21474732384 7.2455694631 0.40335336746 2.8562315025 0.42208813080 D 1 1.00 1.0459621144 1.0000000 D 1 1.00 0.56865655 1.0000000 D 1 1.00 0.22031490 1.0000000 F 1 1.00 0.57083312 1.0000000 **** Kr 0 S 8 1.00 600250.9757500 0.23740610399E-03 89976.6507810 0.18410240539E-02 20476.8142250 0.95795580699E-02 5796.1554078 0.39020650488E-01 1887.5913196 0.12772645628 679.11458519 0.30596521300 264.38244511 0.44857474437 104.88368574 0.24722957327 S 4 1.00 641.47370764 -0.26745279805E-01 199.57524820 -0.12571122567 33.545462954 0.56483736390 14.683955144 0.55972765539 S 2 1.00 22.603101860 -0.25298771800 4.0650682991 0.70992159965 S 1 1.00 1.9611027060 1.0000000 S 1 1.00 0.52465147979 1.0000000 S 1 1.00 0.19332399511 1.0000000 P 6 1.00 3232.9589614 0.24885607974E-02 765.96442694 0.20379007428E-01 246.33940810 0.96977188584E-01 92.365283041 0.28199960954 37.199509551 0.45116254358 15.172166534 0.24917131496 P 4 1.00 60.931321698 -0.22173603519E-01 9.4792600646 0.32838462778 4.2564686326 0.58124997120 1.9729313762 0.32863541783 P 1 1.00 0.76337108716 1.0000000 P 1 1.00 0.30943625526 1.0000000 P 1 1.00 0.11569704458 1.0000000 D 5 1.00 186.41760904 0.86120284601E-02 55.274124345 0.60394406304E-01 20.283219120 0.21181331869 8.0884536976 0.40366293413 3.2214033853 0.42402860686 D 1 1.00 1.1952170102 1.0000000 D 1 1.00 0.6480000 1.0000000 D 1 1.00 0.2510000 1.0000000 F 1 1.00 0.6280000 1.0000000 **** ! Elements References ! -------- ---------- ! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141. ! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569. ! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123. ! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280. ! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366. !