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SOLUTION_SPECIES

This keyword data block is used to define chemical reaction, log K, and activity-coefficient parameters for each aqueous species. Normally, this data block is included in the database file and only additions and modifications are included in the input file.

Annotation (Details)

Keyword Explanation
ReactionAssociation reaction for aqueous species.
log Klog K at 25 C for the reaction. Log K must be 0.0 for primary master species.
ΔHEnthalpy of reaction at 25 C for the reaction.
UnitsUnits for ΔH.
A1 - A5Parameters used in the analytical expression that defines log K as a function of temperature, e.g. log10K = A1 + A2*T + A3/T + A4*log10T + A5/T2, where T is in Kelvin.
Gamma (a) Debye-Huckel a, parameter a0 in the WATEQ activity-coefficient equation (Truesdell and Jones, 1974).
Gamma (b) Debye-Huckel b, parameter b in the WATEQ activity-coefficient equation (Truesdell and Jones, 1974).
CheckIf false, indicates the reaction equation should not be checked for charge and elemental balance.
Mole BalanceChemical formula defining the stoichiometry of the species.

Solution species

Reaction log K ΔH Units A1 A2 A3 A4 A5 Gamma (a) Gamma (b) Check Mole balance Reference Note
Thiol_oooood-1 = Thiol_oooood-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooood-1 + H+ = HThiol_oooood 11.2467387914 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooooe-1 = Thiol_oooooe-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooooe-1 + H+ = HThiol_oooooe 10.9537920843 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooof-1 = Thiol_ooooof-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooof-1 + H+ = HThiol_ooooof 7.48763928839 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooog-1 = Thiol_ooooog-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooog-1 + H+ = HThiol_ooooog 10.084149662 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooooh-1 = Thiol_oooooh-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooooh-1 + H+ = HThiol_oooooh 11.5778559485 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooooi-1 = Thiol_oooooi-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooooi-1 + H+ = HThiol_oooooi 10.2483285857 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooao-1 = Thiol_ooooao-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooao-1 + H+ = HThiol_ooooao 9.76452962841 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooaa-1 = Thiol_ooooaa-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooaa-1 + H+ = HThiol_ooooaa 12.3320672508 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooab-1 = Thiol_ooooab-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooab-1 + H+ = HThiol_ooooab 10.9551717391 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooac-2 = Thiol_ooooac-2 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooac-2 + H+ = HThiol_ooooac- 11.0889982568 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooad-1 = Thiol_ooooad-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooad-1 + H+ = HThiol_ooooad 9.19197287757 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooae-1 = Thiol_ooooae-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooae-1 + H+ = HThiol_ooooae 11.8344717452 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooaf-2 = Thiol_ooooaf-2 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooaf-2 + H+ = HThiol_ooooaf- 10.7896131606 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooag-2 = Thiol_ooooag-2 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooag-2 + H+ = HThiol_ooooag- 11.2669737287 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooah-1 = Thiol_ooooah-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooah-1 + H+ = HThiol_ooooah 8.31037344676 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooai-1 = Thiol_ooooai-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooai-1 + H+ = HThiol_ooooai 9.68680907346 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobo-1 = Thiol_oooobo-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobo-1 + H+ = HThiol_oooobo 9.81143789227 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooba-1 = Thiol_ooooba-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooba-1 + H+ = HThiol_ooooba 11.2642144191 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobb-1 = Thiol_oooobb-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobb-1 + H+ = HThiol_oooobb 9.93422717141 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobc-1 = Thiol_oooobc-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobc-1 + H+ = HThiol_oooobc 6.63869168837 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobd-1 = Thiol_oooobd-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobd-1 + H+ = HThiol_oooobd 7.89049849617 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobe-1 = Thiol_oooobe-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobe-1 + H+ = HThiol_oooobe 11.4150566796 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobf-1 = Thiol_oooobf-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobf-1 + H+ = HThiol_oooobf 8.10250545369 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobg-1 = Thiol_oooobg-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobg-1 + H+ = HThiol_oooobg 9.0613655545 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobh-1 = Thiol_oooobh-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobh-1 + H+ = HThiol_oooobh 10.5881835567 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobi-1 = Thiol_oooobi-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooobi-1 + H+ = HThiol_oooobi 9.0227352195 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooco-1 = Thiol_ooooco-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooco-1 + H+ = HThiol_ooooco 10.1867040037 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooca-1 = Thiol_ooooca-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooca-1 + H+ = HThiol_ooooca 7.15974132586 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocb-1 = Thiol_oooocb-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocb-1 + H+ = HThiol_oooocb 6.7256099421 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocc-1 = Thiol_oooocc-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocc-1 + H+ = HThiol_oooocc 7.04063112628 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocd-1 = Thiol_oooocd-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocd-1 + H+ = HThiol_oooocd 10.2023400917 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooce-1 = Thiol_ooooce-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooce-1 + H+ = HThiol_ooooce 9.46054568277 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocf-1 = Thiol_oooocf-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocf-1 + H+ = HThiol_oooocf 6.48600988812 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocg-1 = Thiol_oooocg-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooocg-1 + H+ = HThiol_oooocg 7.18549488251 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooch-1 = Thiol_ooooch-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooch-1 + H+ = HThiol_ooooch 6.40598990859 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooci-1 = Thiol_ooooci-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooci-1 + H+ = HThiol_ooooci 6.2505487987 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodo-1 = Thiol_oooodo-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodo-1 + H+ = HThiol_oooodo 4.55587279319 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooda-1 = Thiol_ooooda-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_ooooda-1 + H+ = HThiol_ooooda 5.19787217002 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodb-1 = Thiol_oooodb-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodb-1 + H+ = HThiol_oooodb 5.0608264578 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodc-1 = Thiol_oooodc-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodc-1 + H+ = HThiol_oooodc 3.83937205605 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodd-2 = Thiol_oooodd-2 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodd-2 + H+ = HThiol_oooodd- 8.78543459022 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooode-1 = Thiol_oooode-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooode-1 + H+ = HThiol_oooode 8.35084332157 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodf-1 = Thiol_oooodf-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodf-1 + H+ = HThiol_oooodf 9.28348998079 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodg-1 = Thiol_oooodg-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Thiol_oooodg-1 + H+ = HThiol_oooodg 5.884480386 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooodh-1 = Acid_oooodh-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooodh-1 + H+ = HAcid_oooodh 4.34432572062 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooodi-1 = Acid_oooodi-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooodi-1 + H+ = HAcid_oooodi 6.61339801665 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeo-1 = Acid_ooooeo-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeo-1 + H+ = HAcid_ooooeo 5.54462541508 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooea-1 = Acid_ooooea-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooea-1 + H+ = HAcid_ooooea 6.0997065382 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeb-1 = Acid_ooooeb-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeb-1 + H+ = HAcid_ooooeb 3.39282377885 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooec-1 = Acid_ooooec-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooec-1 + H+ = HAcid_ooooec 3.07642293986 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooed-1 = Acid_ooooed-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooed-1 + H+ = HAcid_ooooed 4.25188884758 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooee-1 = Acid_ooooee-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooee-1 + H+ = HAcid_ooooee 3.03181410065 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooef-1 = Acid_ooooef-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooef-1 + H+ = HAcid_ooooef 5.29076892798 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeg-1 = Acid_ooooeg-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeg-1 + H+ = HAcid_ooooeg 6.13235836894 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeh-1 = Acid_ooooeh-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooeh-1 + H+ = HAcid_ooooeh 3.9359478935 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooei-1 = Acid_ooooei-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooei-1 + H+ = HAcid_ooooei 4.04356096958 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofo-1 = Acid_oooofo-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofo-1 + H+ = HAcid_oooofo 2.88970965408 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofa-1 = Acid_oooofa-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofa-1 + H+ = HAcid_oooofa 6.64650973234 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofb-1 = Acid_oooofb-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofb-1 + H+ = HAcid_oooofb 0.683181709919 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofc-1 = Acid_oooofc-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofc-1 + H+ = HAcid_oooofc 3.9469851321 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofd-1 = Acid_oooofd-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofd-1 + H+ = HAcid_oooofd 3.90237629283 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofe-1 = Acid_oooofe-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofe-1 + H+ = HAcid_oooofe -2.06141161453 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooff-1 = Acid_ooooff-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooff-1 + H+ = HAcid_ooooff 5.48989910718 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofg-1 = Acid_oooofg-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofg-1 + H+ = HAcid_oooofg 5.09071897891 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofh-1 = Acid_oooofh-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofh-1 + H+ = HAcid_oooofh 0.905306136156 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofi-1 = Acid_oooofi-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooofi-1 + H+ = HAcid_oooofi 5.30824455573 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogo-1 = Acid_oooogo-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogo-1 + H+ = HAcid_oooogo 5.92449037588 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooga-1 = Acid_ooooga-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooga-1 + H+ = HAcid_ooooga 2.92144171499 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogb-1 = Acid_oooogb-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogb-1 + H+ = HAcid_oooogb 2.85153920401 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogc-1 = Acid_oooogc-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogc-1 + H+ = HAcid_oooogc 2.80463094005 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogd-1 = Acid_oooogd-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_oooogd-1 + H+ = HAcid_oooogd 5.1385470127 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooge-1 = Acid_ooooge-1 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Acid_ooooge-1 + H+ = HAcid_ooooge 4.30293607597 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogf = Amine_oooogf 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogf + H+ = HAmine_oooogf+ 8.52146063445 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogg = Amine_oooogg 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogg + H+ = HAmine_oooogg+ 10.2814403014 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogh = Amine_oooogh 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogh + H+ = HAmine_oooogh+ 10.4612553131 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogi = Amine_oooogi 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogi + H+ = HAmine_oooogi+ 10.1871638887 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooho = Amine_ooooho 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooho + H+ = HAmine_ooooho+ 8.78727413001 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooha = Amine_ooooha 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooha + H+ = HAmine_ooooha+ 9.48997831898 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohb = Amine_oooohb 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohb + H+ = HAmine_oooohb+ 10.1522126332 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohc = Amine_oooohc 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohc + H+ = HAmine_oooohc+ 10.5067839222 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohd = Amine_oooohd 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohd + H+ = HAmine_oooohd+ 9.47020326654 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooohd+ + H+ = H2Amine_oooohd+2 6.41472772239 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohe = Amine_oooohe 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohe + H+ = HAmine_oooohe+ 9.76360985852 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohf = Amine_oooohf 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohf + H+ = HAmine_oooohf+ 10.3793957938 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohg = Amine_oooohg 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohg + H+ = HAmine_oooohg+ 10.3053543183 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohh = Amine_oooohh 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohh + H+ = HAmine_oooohh+ 10.4148069342 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohi = Amine_oooohi 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooohi + H+ = HAmine_oooohi+ 10.7601805244 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooio = Amine_ooooio 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooio + H+ = HAmine_ooooio+ 10.1011654048 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooia = Amine_ooooia 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooia + H+ = HAmine_ooooia+ 8.95375247844 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_ooooia+ + H+ = H2Amine_ooooia+2 6.97578734969 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooib = Amine_ooooib 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooib + H+ = HAmine_ooooib+ 10.424004633 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_ooooib+ + H+ = H2Amine_ooooib+2 8.06893385308 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooic = Amine_ooooic 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooic + H+ = HAmine_ooooic+ 11.2770911974 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooid = Amine_ooooid 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooid + H+ = HAmine_ooooid+ 9.45456717856 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooie = Amine_ooooie 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooie + H+ = HAmine_ooooie+ 10.0390809378 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooif = Amine_ooooif 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooif + H+ = HAmine_ooooif+ 10.2510878954 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooig = Amine_ooooig 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooig + H+ = HAmine_ooooig+ 10.6254342369 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooih = Amine_ooooih 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooih + H+ = HAmine_ooooih+ 9.90065557077 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooii = Amine_ooooii 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_ooooii + H+ = HAmine_ooooii+ 10.2124575603 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_ooooii+ + H+ = H2Amine_ooooii+2 6.83506255793 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoo = Amine_oooaoo 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoo + H+ = HAmine_oooaoo+ 9.50101555751 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooaoo+ + H+ = H2Amine_oooaoo+2 7.1579017861 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoa = Amine_oooaoa 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoa + H+ = HAmine_oooaoa+ 10.2050994013 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooaoa+ + H+ = H2Amine_oooaoa+2 9.91307246416 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaob = Amine_oooaob 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaob + H+ = HAmine_oooaob+ 10.2860391508 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoc = Amine_oooaoc 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoc + H+ = HAmine_oooaoc+ 11.2596155697 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaod = Amine_oooaod 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaod + H+ = HAmine_oooaod+ 11.8551665675 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoe = Amine_oooaoe 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoe + H+ = HAmine_oooaoe+ 9.99079301907 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaof = Amine_oooaof 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaof + H+ = HAmine_oooaof+ 10.2248744538 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooaof+ + H+ = H2Amine_oooaof+2 6.29975648728 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaog = Amine_oooaog 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaog + H+ = HAmine_oooaog+ 10.2313128429 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooaog+ + H+ = H2Amine_oooaog+2 9.41593684354 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoh = Amine_oooaoh 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoh + H+ = HAmine_oooaoh+ 9.0797609521 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoi = Amine_oooaoi 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaoi + H+ = HAmine_oooaoi+ 9.88823867736 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaao = Amine_oooaao 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaao + H+ = HAmine_oooaao+ 11.7907826759 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooaao+ + H+ = H2Amine_oooaao+2 7.00246067624 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaaa = Amine_oooaaa 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaaa + H+ = HAmine_oooaaa+ 10.0009104878 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
HAmine_oooaaa+ + H+ = H2Amine_oooaaa+2 8.03812156207 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaab = Amine_oooaab 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaab + H+ = HAmine_oooaab+ 9.66703402102 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaac = Amine_oooaac 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaac + H+ = HAmine_oooaac+ 10.8447993534 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaad = Amine_oooaad 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaad + H+ = HAmine_oooaad+ 12.3076933489 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaae = Amine_oooaae 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaae + H+ = HAmine_oooaae+ 9.86202523577 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaaf = Amine_oooaaf 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaaf + H+ = HAmine_oooaaf+ 9.77234767238 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaag = Amine_oooaag 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaag + H+ = HAmine_oooaag+ 9.81649662665 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaah = Amine_oooaah 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaah + H+ = HAmine_oooaah+ 11.805039109 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaai = Amine_oooaai 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooaai + H+ = HAmine_oooaai+ 9.63944092459 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018
Amine_oooogg + Hg+2 = HgAmine_oooogg+2 8.35 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False DDevarajan2018
Hg+2 = Hg+2 0.0 0.0 kJ/mol 0.0 0.0 0.0 0.0 0.0 0.0 0.0 False PLian2018


References

RefID Reference
PLian2018 Lian, P.; Johnston, R. C.; Parks, J. M.; Smith, J. C. Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution, J. Phys. Chem. A. 2018, DOI: 10.1021/acs.jpca.8b01751
DDevarajan2018 Devarajan, D.; Lian, P.; Brooks, S. C.; Parks, J. M.; Smith, J. C. Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes, ACS Earth Space Chem. 2018, DOI: 10.1021/acsearthspacechem.8b00102