Cobalt Basis-Sets:
27 7 0 0 8 2.0 1.0 341701.0 0.000227 48850.0 0.001929 10400.9 0.0111 2718.99 0.0501 819.661 0.1705 283.878 0.3692 111.017 0.4033 46.4757 0.1433 0 1 6 8.0 1.0 855.558 -0.0054 0.0088 206.504 -0.0684 0.062 69.0516 -0.1316 0.2165 27.2653 0.2616 0.4095 11.5384 0.6287 0.3932 4.2017 0.2706 0.225 0 1 4 8.0 1.0 51.5542 0.0182 -0.0287 18.9092 -0.2432 -0.0937 7.7251 -0.849 0.2036 3.5428 0.8264 1.4188 0 1 1 2.0 1.0 1.4914 1.0 1.0 0 1 1 0.0 1.0 0.6031 1.0 1.0 0 3 4 7.0 1.0 29.9009 0.0617 8.1164 0.2835 2.6433 0.529 0.8869 0.4976 0 3 1 0.0 1.0 0.3011 1.0 R. Dovesi, F. Freyria Fava, C. Roetti and V.R. Saunders, ``Structural, electronic and magnetic properties of KMF3 (M = Mn, Fe, Co, Ni)'', Faraday Discuss. 106, 173-187 (1997).
27 7 0 0 8 2.0 1.0 341701.0 0.000227 48850.0 0.001929 10400.9 0.0111 2718.99 0.0501 819.661 0.1705 283.878 0.3692 111.017 0.4033 46.4757 0.1433 0 1 6 8.0 1.0 855.558 -0.0054 0.0088 206.504 -0.0684 0.062 69.0516 -0.1316 0.2165 27.2653 0.2616 0.4095 11.5384 0.6287 0.3932 4.2017 0.2706 0.225 0 1 4 8.0 0.9996 51.5542 0.0182 -0.0287 18.9092 -0.2432 -0.0937 7.7251 -0.849 0.2036 3.5428 0.8264 1.4188 0 1 1 2.0 1.0 1.4946 1.0 1.0 0 1 1 0.0 1.0 0.5985 1.0 1.0 0 3 4 7.0 1.0118 29.9009 0.0617 8.1164 0.2835 2.6433 0.529 0.8869 0.4976 0 3 1 0.0 1.0 0.2824 1.0 E. Ruiz, M. Llunell, P. Alemany, "Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets", J. Solid State Chem. 176, 400-411 (2003)
27 14 0 0 8 2.0 1.0 325817.01553 0.00022568462484 48839.636453 0.00174993975330 11114.937307 0.00910031340970 3146.1603642 0.03699625683700 1024.4378465 0.12044269621000 368.02508816 0.28598731649000 142.91229205 0.40908312004000 56.482649209 0.21500145739000 0 0 4 2.0 1.0 356.40298318 -0.02476705967800 110.31165215 -0.11702139134000 17.659634834 0.55215522200000 7.5059030479 0.53246877060000 0 0 2 2.0 1.0 11.501807176 -0.22942470077000 1.9081994606 0.71180933514000 0 0 1 2.0 1.0 2.6083233500 1.00000000000000 0 0 1 0.0 1.0 0.7955677300 1.00000000000000 0 0 1 0.0 1.0 0.1356673700 1.00000000000000 0 2 6 6.0 1.0 1731.1369144 0.00239057676850 409.91750438 0.01938299996700 131.45648578 0.09090544850900 48.987439714 0.26146681577000 19.537078992 0.42157264570000 7.9287281634 0.24571813557000 0 2 3 6.0 1.0 31.076017584 -0.02943806997300 4.2835180697 0.55615568168000 1.7022921563 0.96772195064000 0 2 1 0.0 1.0 1.1628100700 1.00000000000000 0 2 1 0.0 1.0 0.7018644100 1.00000000000000 0 3 4 7.0 1.0 68.140745239 0.01198384536000 19.685241019 0.07368854047500 6.9322128825 0.23085496779000 2.6025125694 0.39281059225000 0 3 1 0.0 1.0 0.9207081800 1.00000000000000 0 3 1 0.0 1.0 0.2922317400 1.00000000000000 0 4 1 0.0 1.0 1.9030000000 1.00000000000000 M. F. Peintinger, D. Vilela Oliveira, and T. Bredow "Consistent Gaussian Basis Sets of Triple-Zeta Valence with Polarization Quality for Solid-State Calculations", Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153
27 11 0 0 6 2 1 65902.208257 0.0014284614936 9895.3896027 0.0109460727830 2251.4305789 0.0542859538900 635.61097084 0.1888517907900 206.78820681 0.3830163499400 71.179242971 0.2944355126600 0 0 3 2 1 137.77268040 -0.1099022173600 16.118079243 0.6445553739500 6.6030327710 0.4511678792400 0 0 3 2 1 11.479915788 -0.2259384691000 1.8956426324 0.7223140900800 0.7846623207 0.4490381229600 0 0 1 2 1 0.4348075800 1.0000000000000 0 0 1 0 1 0.2101019300 1.0000000000000 0 2 5 6 1 843.64358575 0.0093866097254 198.76386994 0.0698802087160 62.854963098 0.2703707034500 22.562842280 0.5290478688000 8.3713209127 0.3435702957900 0 2 3 6 1 4.2858719800 0.3402799903600 1.6508041817 0.5669339238400 0.6183423110 0.2361797978300 0 2 1 0 1 0.1630982500 1.0000000000000 0 3 4 7 1 42.927867612 0.0284877883650 11.942533053 0.1520695128300 4.0046495664 0.3731091399900 1.3413193804 0.4754983767600 0 3 1 0 1 0.2886814600 1.0000000000000 0 4 1 0 1 1.9030000000 1.0000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
27 14 0 0 8 2.0 1.0 325817.01553 0.00022568462484 48839.636453 0.00174993975330 11114.937307 0.00910031340970 3146.1603642 0.03699625683700 1024.4378465 0.12044269621000 368.02508816 0.28598731649000 142.91229205 0.40908312004000 56.482649209 0.21500145739000 0 0 4 2.0 1.0 356.40298318 -0.02476705967800 110.31165215 -0.11702139134000 17.659634834 0.55215522200000 7.5059030479 0.53246877060000 0 0 2 2.0 1.0 11.501807176 -0.22942470077000 1.9081994606 0.71180933514000 0 0 1 2.0 1.0 1.6083233500 1.00000000000000 0 0 1 0.0 1.0 0.7955677300 1.00000000000000 0 0 1 0.0 1.0 0.1556673700 1.00000000000000 0 2 6 6.0 1.0 1731.1369144 0.00239057676850 409.91750438 0.01938299996700 131.45648578 0.09090544850900 48.987439714 0.26146681577000 19.537078992 0.42157264570000 7.9287281634 0.24571813557000 0 2 3 6.0 1.0 31.076017584 -0.02943806997300 4.2835180697 0.55615568168000 1.7022921563 0.96772195064000 0 2 1 0.0 1.0 1.1628100700 1.00000000000000 0 2 1 0.0 1.0 0.5018644100 1.00000000000000 0 3 4 7.0 1.0 68.140745239 0.01198384536000 19.685241019 0.07368854047500 6.9322128825 0.23085496779000 2.6025125694 0.39281059225000 0 3 1 0.0 1.0 0.9207081800 1.00000000000000 0 3 1 0.0 1.0 0.2922317400 1.00000000000000 0 4 1 0.0 1.0 1.9030000000 1.00000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013