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# Spin paramters for gfn1-xTB (units Eh)
#
#High-throughput screening of spin states for transition metal
#complexes with spin-polarized extended tight-binding methods
#Hagen Neugebauer, Benedikt Baedorf, Sebastian Ehlert, Andreas Hansen, Stefan Grimme
#J Comput Chem. 44:2120-2129 (2023)
#
# Sign change from suppl material needed!
#
# element Wss Wsp Wpp Wsd Wpd Wdd
1 -0.0716250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
2 -0.0865500 -0.0386630 -0.0674250 0.0000000 0.0000000 0.0000000
3 -0.0178000 -0.0139500 -0.0180500 0.0000000 0.0000000 0.0000000
4 -0.0229750 -0.0186250 -0.0175750 0.0000000 0.0000000 0.0000000
5 -0.0272500 -0.0219370 -0.0195750 0.0000000 0.0000000 0.0000000
6 -0.0305000 -0.0250250 -0.0226750 0.0000000 0.0000000 0.0000000
7 -0.0330750 -0.0275000 -0.0254500 0.0000000 0.0000000 0.0000000
8 -0.0350750 -0.0295380 -0.0278500 0.0000000 0.0000000 0.0000000
9 -0.0369000 -0.0311870 -0.0299250 0.0000000 0.0000000 0.0000000
10 -0.0383000 -0.0326250 -0.0317250 -0.0141250 -0.0152500 -0.0413500
11 -0.0150750 -0.0133370 -0.0229250 0.0000000 0.0000000 0.0000000
12 -0.0165000 -0.0130750 -0.0175000 -0.0093750 -0.0179630 -0.0223500
13 -0.0182500 -0.0138380 -0.0139750 -0.0082250 -0.0117000 -0.0129000
14 -0.0195250 -0.0150000 -0.0143750 -0.0084500 -0.0116120 -0.0140000
15 -0.0205750 -0.0161250 -0.0149000 -0.0093000 -0.0119870 -0.0148250
16 -0.0213250 -0.0170130 -0.0155000 -0.0100370 -0.0121750 -0.0149500
17 -0.0217500 -0.0177130 -0.0160500 -0.0109750 -0.0126620 -0.0150750
18 -0.0221500 -0.0183630 -0.0165500 -0.0118870 -0.0131130 -0.0153000
19 -0.0106500 -0.0109000 -0.0164750 0.0000000 0.0000000 0.0000000
20 -0.0118000 -0.0104500 -0.0134500 -0.0055000 -0.0035130 -0.0101750
21 -0.0127250 -0.0108620 -0.0138500 -0.0047880 -0.0024130 -0.0125250
22 -0.0134250 -0.0112380 -0.0146500 -0.0043380 -0.0019750 -0.0138750
23 -0.0140750 -0.0114630 -0.0152750 -0.0040500 -0.0017250 -0.0149250
24 -0.0144750 -0.0116120 -0.0160000 -0.0037250 -0.0014630 -0.0157750
25 -0.0149000 -0.0118000 -0.0167250 -0.0034870 -0.0013120 -0.0165000
26 -0.0154000 -0.0120250 -0.0177500 -0.0032880 -0.0011630 -0.0171250
27 -0.0157000 -0.0120250 -0.0187000 -0.0031500 -0.0010250 -0.0177500
28 -0.0161500 -0.0122000 -0.0197000 -0.0030370 -0.0009130 -0.0183000
29 -0.0166500 -0.0123500 -0.0203000 -0.0028250 -0.0008620 -0.0188250
30 -0.0168500 -0.0123250 -0.0214500 0.0000000 0.0000000 0.0000000
31 -0.0172250 -0.0128120 -0.0134000 -0.0085250 -0.0130000 -0.0157750
32 -0.0174500 -0.0133500 -0.0135500 -0.0081120 -0.0128130 -0.0175250
33 -0.0178750 -0.0137630 -0.0135750 -0.0080500 -0.0123250 -0.0176500
34 -0.0180000 -0.0141250 -0.0136250 -0.0081500 -0.0120130 -0.0172000
35 -0.0181000 -0.0143750 -0.0136750 -0.0082750 -0.0117500 -0.0167750
36 -0.0181250 -0.0145500 -0.0137000 -0.0086880 -0.0118000 -0.0164250
37 -0.0095500 -0.0096000 -0.0167250 0.0000000 0.0000000 0.0000000
38 -0.0105750 -0.0092870 -0.0125500 -0.0074000 -0.0059000 -0.0079500
39 -0.0115000 -0.0098250 -0.0136000 -0.0072880 -0.0046250 -0.0090000
40 -0.0121500 -0.0099880 -0.0162250 -0.0066250 -0.0036250 -0.0098750
41 -0.0125750 -0.0102620 -0.0191750 -0.0060630 -0.0029250 -0.0104750
42 -0.0129000 -0.0105000 -0.0222250 -0.0055750 -0.0024250 -0.0109000
43 -0.0131250 -0.0106250 -0.0247250 -0.0051250 -0.0020120 -0.0113000
44 -0.0133500 -0.0107620 -0.0276000 -0.0047370 -0.0016750 -0.0116000
45 -0.0135500 -0.0108380 -0.0320500 -0.0043750 -0.0014250 -0.0118750
46 -0.0136500 -0.0109440 -0.0287000 -0.0041250 -0.0012880 -0.0121250
47 -0.0139250 -0.0110500 -0.0241750 -0.0038870 -0.0009630 -0.0124000
48 -0.0138500 -0.0105000 -0.0196500 0.0000000 0.0000000 0.0000000
49 -0.0142250 -0.0105500 -0.0115750 -0.0050370 -0.0093750 -0.0100000
50 -0.0143000 -0.0108750 -0.0116750 -0.0046880 -0.0090750 -0.0118750
51 -0.0145250 -0.0111250 -0.0116250 -0.0043750 -0.0087130 -0.0124250
52 -0.0145250 -0.0112500 -0.0115750 -0.0041870 -0.0081750 -0.0121750
53 -0.0146500 -0.0113870 -0.0114750 -0.0044620 -0.0083620 -0.0128250
54 -0.0146500 -0.0114250 -0.0114500 -0.0048750 -0.0085750 -0.0132000
55 -0.0082000 -0.0085880 -0.0153000 0.0000000 0.0000000 0.0000000
56 -0.0092500 -0.0083000 -0.0113750 -0.0063870 -0.0042250 -0.0079250
57 -0.0099000 -0.0084250 -0.0114000 -0.0059370 -0.0033750 -0.0090250
58 -0.0881750 -0.0066380 -0.0019250 -0.0017000 -0.0017000 -0.0234250
59 -0.0890750 -0.0065000 -0.0009500 -0.0015370 -0.0017370 -0.0237000
60 -0.0901000 -0.0063750 -0.0000750 -0.0014630 -0.0016250 -0.0230250
61 -0.0908000 -0.0064880 0.0004500 -0.0013000 -0.0016500 -0.0226250
62 -0.0918250 -0.0065380 0.0014000 -0.0012750 -0.0017250 -0.0222250
63 -0.0922250 -0.0065380 0.0017250 -0.0012000 -0.0018000 -0.0218250
64 -0.0928812 -0.0065798 0.0024101 -0.0011021 -0.0016846 -0.0209135
65 -0.0936096 -0.0066189 0.0030779 -0.0010125 -0.0016808 -0.0201625
66 -0.0943380 -0.0066581 0.0037457 -0.0009229 -0.0016769 -0.0194115
67 -0.0951750 -0.0067500 0.0042250 -0.0008380 -0.0016250 -0.0190000
68 -0.0956500 -0.0067250 0.0040000 -0.0007370 -0.0007630 -0.0176000
69 -0.0963500 -0.0067370 0.0044000 -0.0006750 -0.0007065 -0.0160000
70 -0.0958500 -0.0066500 0.0024000 -0.0007500 -0.0008000 -0.0175500
71 -0.1086250 -0.0079000 0.0063250 -0.0047000 -0.0007120 -0.0269000
72 -0.0121750 -0.0096750 -0.0126250 -0.0076250 -0.0041130 -0.0104250
73 -0.0123000 -0.0095750 -0.0134000 -0.0071380 -0.0034630 -0.0109250
74 -0.0125000 -0.0094620 -0.0144500 -0.0066880 -0.0029130 -0.0112500
75 -0.0126000 -0.0093310 -0.0148000 -0.0063000 -0.0026130 -0.0114500
76 -0.0127000 -0.0092000 -0.0205750 -0.0059380 -0.0021120 -0.0115500
77 -0.0127500 -0.0092750 -0.0209250 -0.0056880 -0.0019120 -0.0116000
78 -0.0127500 -0.0092250 -0.0222500 -0.0054370 -0.0017870 -0.0117000
79 -0.0129000 -0.0089380 -0.0257625 -0.0052500 -0.0015000 -0.0117750
80 -0.0129250 -0.0091870 -0.0292750 0.0000000 0.0000000 0.0000000
81 -0.0133500 -0.0091120 -0.0107250 0.0000000 0.0000000 0.0000000
82 -0.0135750 -0.0094250 -0.0110000 0.0000000 0.0000000 0.0000000
83 -0.0136750 -0.0095380 -0.0109500 0.0000000 0.0000000 0.0000000
84 -0.0137500 -0.0096380 -0.0108500 0.0000000 0.0000000 0.0000000
85 -0.0137750 -0.0096750 -0.0107250 -0.0026000 -0.0073630 -0.0119000
86 -0.0139000 -0.0097380 -0.0106500 -0.0028750 -0.0078120 -0.0130000