Metal / Ligand Database-

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Geodat-b.lig is the default database. Advanced users can modify the database, modifying the constants to suit a particular system, and adding more ligands to the database. Note that there are some open slots for ligands.

The program utilizes this database to calculate the interactions between the various ligands and metals in the solution being considered. The database is divided into four main sections. The first part is a list of metals and ligands along with their numerical program codes. The second part is a list of the reaction constants (log K values) between particular metal-ligand pairs, allowing for simple solids (up to 3) and soluble complexes (up to 6) that would occur due their interaction. The third section is for redox reactions, containing constants (log K values) for 29 different redox reactions. The fourth part contains information for calculating mixed solids.

Here is the list of metals and ligands currently in the database, the code number that Geochem uses to designate the particular metal or ligand, and its abbreviation in the database.

Metals-

01           Ca               Calcium
02           Mg              Magnesium
03           Sr               Strontium
04           K                Potassium
05           Na              Sodium
06           Fe +3         Iron - ferric
07           Fe +2         Iron - ferrous
08           Mn +2        Manganous
09           Cu +2        Copper - cupric
10           Ba              Barium
11           Cd              Cadmium
12           Zn              Zinc
13           Ni               Nickelous
14           Hg +2        Mercury (II) - mercuric
15           Pb              Lead
16           Co +2        Cobalt - cobaltous
17           Co +3        Cobalt - cobaltic
18           Ag              Silver
19           Cr +3         Chromic
20           Al               Aluminum
21           Cs              Cesium
22           Li                Lithium
23           Be               Berylium
24           Sc               Scandium
25           TiO             Titanium
26           Sn +2         Tin - stannous
27           Sn +4         Tin - stannic
28           La               Lanthanum
29           Ce               Cerium
30           Au               Gold
31           Th               Thorium
32           UO2 +2      Uranium (VI) - uranyl
33           Cu +1         Copper - cuprous
34           CH3Hg       monomethylmercury
35           Rb               Rubidium
36           Me4N         tetramethylammonium
37           UO2 +        Uranium (V)
38           U +4           Uranium (IV) - uranous
39           V +3           Vanadium (III)
40           VO +2        Vandium (IV) - vanadyl
50           H+              Hydronium or proton

Ligands-

01           CO3           Carbonate
02           SO4            Sulfate
03           Cl               Chloride
04           F                Fluoride
05           Br               Bromide
06           I                 Iodide
07           NH3           Ammonia
08           SO2           Sulfide
09           PO4           Phosphate
10           P2O7         Pyrophosphate
11           P3O10       Tripolyphosphate
12           SiO4          Silicic acid
13           S2O3         Thiosulfate
14           CN             Cyanide
15           OAc           Acetate
16           ACAC        Acetylacetate
17           Citr            Citrate
18           Oxal           Oxalate
19           Sali            Salicylate
20           Tart           Tartrate
21           EN              Ethylenediamine
22           DIP            Dipyridyl
23           SuSal         Sulfosalicylate
24           Gly             Glycine
25           Glut           Glutamate
26           Pico           Picolinate
27           NTA           Nitrilotriacetate
28           EDTA         EthylenediamineN,N,N',N'tetraacetate
29           CDTA         trans1,2cyclohexyldiamineN,N,N',N'tetraacetate
30           CySH         Cysteine
31           DFOE         Desferriferrioxamine E (Nocardamine)
32           Phth          Phthalate
33           Arg           Arginine
34           Orn           Ornithine
35           Lys            Lysine

36           His             Histidine
37           Asp            Aspartate

38           Ser             Serine
39           Ala             Alanine
40           Tyr             Tyrosine
41           Met             Methionine
42           Val              Valine
43           Thr             Threonine
44           Phe             Phenylalanine
45           Iso             Isoleucine
46           Leu             Leucine
47           Pro             Proline
48           B(OH)4      Borate
49           SO3            Sulfite
50           SCN           Thiocyanate
51           NH2OH      Hydroxylamine
52           MoO4         Molybdate
53           WO4          Tungstate
54           ASO4         Arsenate
55           HVO4         Vanadium (V) - vanadate
56           SeO3          Selenite (Se[IV])
57           NO3           Nitrate
58           DTPA         Diethylenetriaminepentaacetate
59           SeO4         Selenate (Se[VI])
60           Malea         Maleate
61           BES            Benzylsulfonate
62           ClO4           Perchlorate
63           open            open
64           open            open
65           Form          Formate
66           FULV1       Fulvic acid ligand 1 (Sposito & Mattigod)
67           FULV2       Fulvic acid ligand 2 (Sposito & Mattigod)
68           EDDHA      Ethylenebis[2(o-hydroxyphenyl)glycine] (also EHPG)
69           HBED         N,N'bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetate
70           HEDTA      N-2-hydroxyethyl-ethylenediamine-N,N',N'-triacetate
71           EGTA         Ethylene-bis-(oxyethylenenitrilo)-tetraacetate
72           Succ           Succinate
73           Malate        Malate
74           HEIDA       Hydroxyethyl-imino-diacetic acid
75           EDDA         N,N-ethylene-diamine-diacetate (N,N-EDDA)
76           DFOB         Desferri-ferrioxamine-B
77           IDA            Iminodiacetic acid
78           FZ              Ferrozine = PDTS = 3-(3-pyridyl)-5,6-
vvvvvvvvvvvvvvvvvvvbis(4-phenylsulfonate)-1,2,4 triazine
79           oPHEN       o-phenanthroline = 1,10-phenanthroline

80           BPDS         Bathophenanthrolinedisulfonate = 4,7-diphenyl-1,10-
vvvvvvvvvvvvvvvvvvphenanthrlolinedisulfonate
81           MES           2-(N-morpholino)-ethanesulfonate

82           Asc            Ascorbate = Vitamin C
99           OH-            Hydroxyl