# BSE Version 0.11.dev17+g4fabcd53
# Data downloaded on 2024-11-21T16:45
# s6-31G* version number 0
# Description: s6-31G*
# Role: orbital
# 
#  If you downloaded data from the basis set
#  exchange or used the basis set exchange python library, please cite:
# 
# pritchard2019a
#     Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara
#             D., Windus, Theresa L.
#     A New Basis Set Exchange: An Open, Up-to-date Resource for the
#             Molecular Sciences Community
#     J. Chem. Inf. Model. 59, 4814-4820 (2019)
#     10.1021/acs.jcim.9b00725
# 
# feller1996a
#     Feller, David
#     The role of databases in support of computational chemistry
#             calculations
#     J. Comput. Chem. 17, 1571-1586 (1996)
#     10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
# 
# schuchardt2007a
#     Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong,
#             Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L.
#     Basis Set Exchange: A Community Database for Computational Sciences
#     J. Chem. Inf. Model. 47, 1045-1052 (2007)
#     10.1021/ci600510j
# 
# 
#  References for the basis set
# 
#  Sc-Zn
#      s6-31G*
#          swart2010a
# 
# 
# 
# swart2010a
#     Swart, Marcel, Güell, Mireia, Luis, Josep M., Solà, Miquel
#     Spin-State-Corrected Gaussian-Type Orbital Basis Sets
#     J. Phys. Chem. A 114, 7191-7197 (2010)
#     10.1021/jp102712z
# 
# # 
basis "Sc_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Sc    S
  39088.980000000            0.00180326
   5869.792000000            0.01380769
   1336.910000000            0.06800396
    376.603100000            0.23470990
    120.467900000            0.48156900
     40.980320000            0.34456520
Sc    SP
    786.285200000            0.00245186             0.00403953
    186.887000000            0.03259579             0.03122570
     60.009350000            0.12382420             0.13498330
     22.258830000           -0.04359890             0.34247930
      8.885149000           -0.61771810             0.46231130
      3.609211000           -0.44328230             0.21775240
Sc    SP
     29.843550000           -0.00258630            -0.00609665
      9.542383000            0.07188424            -0.02628884
      4.056790000            0.25032600             0.05091001
      1.704703000           -0.29910030             0.37980970
      0.706234000           -0.74468180             0.51708830
      0.279536000           -0.17997760             0.18297720
Sc    SP
      1.065609000            0.06482978            -0.29384400
      0.425933000            0.32537560             0.09235323
      0.076320000           -1.17080600             0.98479300
Sc    SP
      0.029594000            1.00000000             1.00000000
Sc    D
     11.147010000            0.08747672
      2.821043000            0.37956350
      0.819620000            0.71803930
Sc    D
      0.221468000            1.00000000
Sc    D
      0.060200000            1.00000000
Sc    F
      0.80000000             1.00000000
end
basis "Ti_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Ti    S
  43152.950000000            0.00179187
   6479.571000000            0.01372392
   1475.675000000            0.06762830
    415.699100000            0.23376420
    133.000600000            0.48106960
     45.272220000            0.34622800
Ti    SP
    874.682600000            0.00243101             0.00401768
    207.978500000            0.03233027             0.03113966
     66.879180000            0.12425200             0.13490770
     24.873470000           -0.03903905             0.34316720
      9.968441000           -0.61717890             0.46257600
      4.063826000           -0.44730970             0.21546030
Ti    SP
     33.643630000           -0.00294036            -0.00631162
     10.875650000            0.07163103            -0.02697638
      4.628225000            0.25289150             0.05316847
      1.950126000           -0.29664010             0.38455490
      0.809452000           -0.74322150             0.51276620
      0.320474000           -0.18535200             0.18111350
Ti    SP
      1.224148000            0.06351465            -0.21120700
      0.484263000            0.31514040             0.07771998
      0.084096000           -1.16259500             0.98982140
Ti    SP
      0.032036000            1.00000000             1.00000000
Ti    D
     13.690850000            0.08589418
      3.513154000            0.37846710
      1.040434000            0.71612390
Ti    D
      0.286962000            1.00000000
Ti    D
      0.079310000            1.00000000
Ti    F
      0.80000000             1.00000000
end
basis "V_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
V    S
  47354.330000000            0.00178451
   7110.787000000            0.01366754
   1619.591000000            0.06736122
    456.337900000            0.23305520
    146.060600000            0.48063160
     49.757910000            0.34748020
V    SP
    968.148400000            0.00241060             0.00399500
    230.282100000            0.03207243             0.03104061
     74.145910000            0.12459420             0.13477470
     27.641070000           -0.03482177             0.34372790
     11.114750000           -0.61673740             0.46287590
      4.543113000           -0.45098440             0.21355470
V    SP
     37.640500000           -0.00323320            -0.00649406
     12.282380000            0.07130744            -0.02753453
      5.233366000            0.25438200             0.05516284
      2.208950000           -0.29338870             0.38796720
      0.917880000           -0.74156950             0.50902580
      0.363412000           -0.19094100             0.18038400
V    SP
      1.392781000            0.06139703            -0.18912650
      0.543913000            0.30611300             0.08005453
      0.091476000           -1.15489000             0.98773990
V    SP
      0.034312000            1.00000000             1.00000000
V    D
     16.050250000            0.08599899
      4.160063000            0.38029960
      1.243265000            0.71276590
V    D
      0.344277000            1.00000000
V    D
      0.096060000            1.00000000
V    F
      0.80000000             1.00000000
end
basis "Cr_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Cr    S
  51789.810000000            0.00177618
   7776.849000000            0.01360476
   1771.385000000            0.06706925
    499.158800000            0.23231040
    159.798200000            0.48024100
     54.470210000            0.34876530
Cr    SP
   1064.328000000            0.00239967             0.00398700
    253.213800000            0.03194886             0.03104662
     81.609240000            0.12508680             0.13505180
     30.481930000           -0.03221866             0.34488650
     12.294390000           -0.61722840             0.46285710
      5.037722000           -0.45259360             0.21104260
Cr    SP
     41.562910000           -0.00345422            -0.00672250
     13.676270000            0.07218428            -0.02806471
      5.844390000            0.25448200             0.05820028
      2.471609000           -0.29345340             0.39169880
      1.028308000           -0.73854550             0.50478230
      0.407250000           -0.19471570             0.17902900
Cr    SP
      1.571464000            0.05892219            -0.19301000
      0.605580000            0.29760550             0.09605620
      0.098561000           -1.14750600             0.98176090
Cr    SP
      0.036459000            1.00000000             1.00000000
Cr    D
     18.419300000            0.08650816
      4.812661000            0.38266990
      1.446447000            0.70937720
Cr    D
      0.400413000            1.00000000
Cr    D
      0.112480000            1.00000000
Cr    F
      0.80000000             1.00000000
end
basis "Mn_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Mn    S
  56347.140000000            0.00177158
   8460.943000000            0.01357081
   1927.325000000            0.06690605
    543.234300000            0.23185410
    173.990500000            0.47990460
     59.360050000            0.34957370
Mn    SP
   1165.412000000            0.00238875             0.00397732
    277.327600000            0.03181708             0.03103112
     89.472780000            0.12546700             0.13518940
     33.482560000           -0.02955431             0.34573870
     13.540370000           -0.61751600             0.46292050
      5.557972000           -0.45444580             0.20905920
Mn    SP
     45.835320000           -0.00366586            -0.00688758
     15.187770000            0.07231971            -0.02846816
      6.500710000            0.25444860             0.06031832
      2.751583000           -0.29103800             0.39389610
      1.145404000           -0.73598600             0.50137690
      0.453687000           -0.19976170             0.17922640
Mn    SP
      1.757999000            0.05628572            -0.50350240
      0.667022000            0.28974910             0.23450110
      0.105129000           -1.14065300             0.91412570
Mn    SP
      0.038418000            1.00000000             1.00000000
Mn    D
     20.943550000            0.08672702
      5.510486000            0.38418830
      1.665038000            0.70690710
Mn    D
      0.461733000            1.00000000
Mn    D
      0.130500000            1.00000000
Mn    F
      0.80000000             1.00000000
end
basis "Fe_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Fe    S
  61132.620000000            0.00176611
   9179.342000000            0.01353038
   2090.857000000            0.06673128
    589.247900000            0.23148230
    188.754300000            0.47970580
     64.446290000            0.35019760
Fe    SP
   1259.980000000            0.00243801             0.00402802
    299.876100000            0.03224048             0.03144647
     96.849170000            0.12657240             0.13683170
     36.310200000           -0.03139902             0.34872360
     14.729960000           -0.62075930             0.46179310
      6.066075000           -0.45029140             0.20430580
Fe    SP
     50.434850000           -0.00387326            -0.00701713
     16.839290000            0.07196598            -0.02877660
      7.192086000            0.25565910             0.06181383
      3.053420000           -0.28828370             0.39549460
      1.273643000           -0.73428220             0.49890590
      0.504091000           -0.20493530             0.17912510
Fe    SP
      1.950316000            0.05694869            -0.45937960
      0.736721000            0.28829150             0.28521390
      0.114177000           -1.13815900             0.90764850
Fe    SP
      0.041148000            1.00000000             1.00000000
Fe    D
     23.149940000            0.08876935
      6.122368000            0.38963190
      1.846601000            0.70148160
Fe    D
      0.504361000            1.00000000
Fe    D
      0.142750000            1.00000000
Fe    F
      0.80000000             1.00000000
end
basis "Co_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Co    S
  66148.990000000            0.00175979
   9933.077000000            0.01348162
   2262.816000000            0.06649342
    637.915400000            0.23079390
    204.412200000            0.47929190
     69.825380000            0.35140970
Co    SP
   1378.841000000            0.00237628             0.00397149
    328.269400000            0.03167450             0.03108174
    106.094600000            0.12628880             0.13574390
     39.832750000           -0.02584552             0.34768270
     16.186220000           -0.61834910             0.46263400
      6.667788000           -0.45670080             0.20516320
Co    SP
     54.523550000           -0.00399300            -0.00729077
     18.297830000            0.07409663            -0.02926027
      7.867348000            0.25420000             0.06564150
      3.340534000           -0.29216570             0.40006520
      1.393756000           -0.73187030             0.49502360
      0.551326000           -0.20407840             0.17582400
Co    SP
      2.151947000            0.05379843            -0.21654960
      0.811063000            0.27599710             0.12404880
      0.121017000           -1.12969200             0.97240640
Co    SP
      0.043037000            1.00000000             1.00000000
Co    D
     25.593060000            0.09004748
      6.800990000            0.39317030
      2.051647000            0.69768440
Co    D
      0.555671000            1.00000000
Co    D
      0.157650000            1.00000000
Co    F
      0.80000000             1.00000000
end
basis "Ni_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Ni    S
  71396.350000000            0.00175300
  10720.840000000            0.01343122
   2442.129000000            0.06627041
    688.426500000            0.23025080
    220.615300000            0.47901860
     75.393730000            0.35234440
Ni    SP
   1492.532000000            0.00237071             0.00396755
    355.401300000            0.03160566             0.03109479
    114.953400000            0.12663350             0.13595170
     43.220430000           -0.02417037             0.34851360
     17.597100000           -0.61877750             0.46254980
      7.257765000           -0.45767700             0.20351860
Ni    SP
     59.352610000           -0.00416200            -0.00742145
     20.021810000            0.07425111            -0.02953410
      8.614561000            0.25413600             0.06731852
      3.660531000           -0.29034770             0.40166600
      1.528111000           -0.73021210             0.49266230
      0.604057000           -0.20760570             0.17568930
Ni    SP
      2.379276000            0.05157888            -0.18876630
      0.885839000            0.27076110             0.10151990
      0.128529000           -1.12477000             0.97909060
Ni    SP
      0.045195000            1.00000000             1.00000000
Ni    D
     28.191470000            0.09098881
      7.523584000            0.39582080
      2.271228000            0.69471540
Ni    D
      0.611603000            1.00000000
Ni    D
      0.173930000            1.00000000
Ni    F
      0.80000000             1.00000000
end
basis "Cu_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Cu    S
  76794.380000000            0.00174816
  11530.700000000            0.01339602
   2626.575000000            0.06610885
    740.490300000            0.22982650
    237.352800000            0.47876750
     81.158180000            0.35307390
Cu    SP
   1610.814000000            0.00236405             0.00396331
    383.636700000            0.03153635             0.03110223
    124.173300000            0.12694520             0.13613500
     46.746780000           -0.02262840             0.34929140
     19.065690000           -0.61920800             0.46247800
      7.871567000           -0.45853930             0.20201020
Cu    SP
     64.457320000           -0.00433108            -0.00752373
     21.852120000            0.07412307            -0.02975687
      9.405343000            0.25421080             0.06849654
      3.999168000           -0.28748430             0.40271410
      1.670297000           -0.72914360             0.49084900
      0.659627000           -0.21139510             0.17592680
Cu    SP
      2.600088000            0.05027577            -0.17029110
      0.963094000            0.26500400             0.09310133
      0.136161000           -1.12015500             0.98143360
Cu    SP
      0.047332000            1.00000000             1.00000000
Cu    D
     30.853410000            0.09199905
      8.264985000            0.39850210
      2.495332000            0.69178970
Cu    D
      0.667658000            1.00000000
Cu    D
      0.190210000            1.00000000
Cu    F
      0.80000000             1.00000000
end
basis "Zn_s6-31G*" SPHERICAL 
#basis SET: (22s,16p,5d,1f) -> [5s,4p,3d,1f]
Zn    S
  82400.940000000            0.00174333
  12372.550000000            0.01335966
   2818.351000000            0.06594365
    794.571700000            0.22941510
    254.723200000            0.47854530
     87.138800000            0.35377530
Zn    SP
   1732.569000000            0.00236146             0.00396313
    412.714900000            0.03150177             0.03113411
    133.678000000            0.12727740             0.13639310
     50.385850000           -0.02145928             0.35012660
     20.583580000           -0.61976520             0.46231790
      8.505940000           -0.45901800             0.20049950
Zn    SP
     69.364920000           -0.00444010            -0.00768926
     23.620820000            0.07505253            -0.02997982
     10.184710000            0.25331110             0.07082411
      4.334082000           -0.28818970             0.40461410
      1.810918000           -0.72670520             0.48823250
      0.714841000           -0.21334390             0.17519700
Zn    SP
      2.823842000            0.04898543            -0.15867630
      1.039543000            0.25927930             0.08379327
      0.143264000           -1.11571100             0.98405470
Zn    SP
      0.049296000            1.00000000             1.00000000
Zn    D
     33.707640000            0.09262648
      9.061106000            0.40029800
      2.738383000            0.68966080
Zn    D
      0.730294000            1.00000000
Zn    D
      0.208510000            1.00000000
Zn    F
      0.80000000             1.00000000
end
