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llnl.dat
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# File 1 = C:\GitPrograms\phreeqc3-1\database\llnl.dat, 17/05/2024 14:23, 19306 lines, 776949 bytes, md5=efbcb7244fbe9063e0020cf5d1e00458
# Created 17 May 2024 14:30:38
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "llnl.dat"
# $Id: llnl.dat 12758 2017-08-01 22:09:36Z dlpark $
#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at
#Lawrence Livermore National Laboratory, in Geochemist's Workbench
#format. Converted to Phreeqc format by Greg Anderson with help from
#David Parkhurst. A few organic species have been omitted.
#Delta H of reaction calculated from Delta H of formations given in
#thermo.com.V8.R6.230 (8 Mar 2000).
#Note that species have various valid temperature ranges, noted in
#the Range parameter. However, Phreeqc at present makes no use of
#this parameter, so it is the user's responsibility to remain in the
#valid temperature range for all the data used.
#This version is relatively untested. Kindly send comments or
#corrections to Greg Anderson at greg@geology.utoronto.ca.
LLNL_AQUEOUS_MODEL_PARAMETERS
-temperatures
0.01 25 60 100
150 200 250 300
#debye huckel a (adh)
-dh_a
0.4939 0.5114 0.5465 0.5995
0.6855 0.7994 0.9593 1.218
#debye huckel b (bdh)
-dh_b
0.3253 0.3288 0.3346 0.3421
0.3525 0.3639 0.3766 0.3925
-bdot
0.0374 0.041 0.0438 0.046
0.047 0.047 0.034 0
#cco2 (coefficients for the Drummond (1981) polynomial)
-co2_coefs
-1.0312 0.0012806
255.9 0.4445
-0.001606
NAMED_EXPRESSIONS
#
# formation of O2 from H2O
# 2H2O = O2 + 4H+ + 4e-
#
Log_K_O2
log_k -85.9951
-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
# Enthalpy of formation: -2.9 kcal/mol
-analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
# Range: 0-300
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
Acetate HAcetate 0 Acetate 59
Ag Ag+ 0 Ag 107.8682
Ag(1) Ag+ 0 Ag
Ag(2) Ag+2 0 Ag
Al Al+3 0 Al 26.9815
Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
Am Am+3 0 Am 243
Am(+2) Am+2 0 Am
Am(+3) Am+3 0 Am
Am(+4) Am+4 0 Am
Am(+5) AmO2+ 0 Am
Am(+6) AmO2+2 0 Am
Ar Ar 0 Ar 39.948
As H2AsO4- 0 As 74.9216
As(-3) AsH3 0 As
As(+3) H2AsO3- 0 As
As(+5) H2AsO4- 0 As
Au Au+ 0 Au 196.9665
Au(+1) Au+ 0 Au
Au(+3) Au+3 0 Au
#B H3BO3 0.0 B 10.811
B B(OH)3 0 B 10.811
B(3) B(OH)3 0 B
B(-5) BH4- 0 B
Ba Ba+2 0 Ba 137.327
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.904
Br(-03) Br3- 0 Br
Br(-1) Br- 0 Br
Br(0) Br2 0 Br
Br(1) BrO- 0 Br
Br(5) BrO3- 0 Br
Br(7) BrO4- 0 Br
C(-4) CH4 0 CH4
C(-3) C2H6 0 C2H6
C(-2) C2H4 0 C2H4
C HCO3- 1 HCO3 12.011
C(+2) CO 0 C
C(+4) HCO3- 1 HCO3
Ca Ca+2 0 Ca 40.078
Cyanide Cyanide- 1 CN 26
Cd Cd+2 0 Cd 112.411
Ce Ce+3 0 Ce 140.115
Ce(+2) Ce+2 0 Ce
Ce(+3) Ce+3 0 Ce
Ce(+4) Ce+4 0 Ce
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl
Cl(1) ClO- 0 Cl
Cl(3) ClO2- 0 Cl
Cl(5) ClO3- 0 Cl
Cl(7) ClO4- 0 Cl
Co Co+2 0 Co 58.9332
Co(+2) Co+2 0 Co
Co(+3) Co+3 0 Co
Cr CrO4-2 0 CrO4-2 51.9961
Cr(+2) Cr+2 0 Cr
Cr(+3) Cr+3 0 Cr
Cr(+5) CrO4-3 0 Cr
Cr(+6) CrO4-2 0 Cr
Cs Cs+ 0 Cs 132.9054
Cu Cu+2 0 Cu 63.546
Cu(+1) Cu+1 0 Cu
Cu(+2) Cu+2 0 Cu
Dy Dy+3 0 Dy 162.5
Dy(+2) Dy+2 0 Dy
Dy(+3) Dy+3 0 Dy
E e- 1 0 0
Er Er+3 0 Er 167.26
Er(+2) Er+2 0 Er
Er(+3) Er+3 0 Er
Ethylene Ethylene 0 Ethylene 28.0536
Eu Eu+3 0 Eu 151.965
Eu(+2) Eu+2 0 Eu
Eu(+3) Eu+3 0 Eu
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Ga Ga+3 0 Ga 69.723
Gd Gd+3 0 Gd 157.25
Gd(+2) Gd+2 0 Gd
Gd(+3) Gd+3 0 Gd
H H+ -1 H 1.0079
H(0) H2 0 H
H(+1) H+ -1 0
He He 0 He 4.0026
He(0) He 0 He
Hf Hf+4 0 Hf 178.49
Hg Hg+2 0 Hg 200.59
Hg(+1) Hg2+2 0 Hg
Hg(+2) Hg+2 0 Hg
Ho Ho+3 0 Ho 164.9303
Ho(+2) Ho+2 0 Ho
Ho(+3) Ho+3 0 Ho
I I- 0 I 126.9045
I(-03) I3- 0 I
I(-1) I- 0 I
I(+1) IO- 0 I
I(+5) IO3- 0 I
I(+7) IO4- 0 I
In In+3 0 In 114.82
K K+ 0 K 39.0983
Kr Kr 0 Kr 83.8
Kr(0) Kr 0 Kr
La La+3 0 La 138.9055
La(2) La+2 0 La
La(3) La+3 0 La
Li Li+ 0 Li 6.941
Lu Lu+3 0 Lu 174.967
Mg Mg+2 0 Mg 24.305
Mn Mn+2 0 Mn 54.938
Mn(+2) Mn+2 0 Mn
Mn(+3) Mn+3 0 Mn
Mn(+6) MnO4-2 0 Mn
Mn(+7) MnO4- 0 Mn
Mo MoO4-2 0 Mo 95.94
N NH3 1 N 14.0067
N(-3) NH3 1 N
N(-03) N3- 0 N
N(0) N2 0 N
N(+3) NO2- 0 N
N(+5) NO3- 0 N
Na Na+ 0 Na 22.9898
Nd Nd+3 0 Nd 144.24
Nd(+2) Nd+2 0 Nd
Nd(+3) Nd+3 0 Nd
Ne Ne 0 Ne 20.1797
#Ne(0) Ne 0.0 Ne
Ni Ni+2 0 Ni 58.69
Np Np+4 0 Np 237.048
Np(+3) Np+3 0 Np
Np(+4) Np+4 0 Np
Np(+5) NpO2+ 0 Np
Np(+6) NpO2+2 0 Np
O H2O 0 O 15.994
O(-2) H2O 0 0
O(0) O2 0 O
O_phthalate O_phthalate-2 0 1 1
P HPO4-2 2 P 30.9738
P(-3) PH4+ 0 P
P(5) HPO4-2 2 P
Pb Pb+2 0 Pb 207.2
Pb(+2) Pb+2 0 Pb
Pb(+4) Pb+4 0 Pb
Pd Pd+2 0 Pd 106.42
Pm Pm+3 0 Pm 147
Pm(+2) Pm+2 0 Pm
Pm(+3) Pm+3 0 Pm
Pr Pr+3 0 Pr 140.9076
Pr(+2) Pr+2 0 Pr
Pr(+3) Pr+3 0 Pr
Pu Pu+4 0 Pu 244
Pu(+3) Pu+3 0 Pu
Pu(+4) Pu+4 0 Pu
Pu(+5) PuO2+ 0 Pu
Pu(+6) PuO2+2 0 Pu
Ra Ra+2 0 Ra 226.025
Rb Rb+ 0 Rb 85.4678
Re ReO4- 0 Re 186.207
Rn Rn 0 Rn 222
Ru RuO4-2 0 Ru 101.07
Ru(+2) Ru+2 0 Ru
Ru(+3) Ru+3 0 Ru
Ru(+4) Ru(OH)2+2 0 Ru
Ru(+6) RuO4-2 0 Ru
Ru(+7) RuO4- 0 Ru
Ru(+8) RuO4 0 Ru
S SO4-2 0 SO4 32.066
S(-2) HS- 1 S
S(+2) S2O3-2 0 S
S(+3) S2O4-2 0 S
S(+4) SO3-2 0 S
S(+5) S2O5-2 0 S
S(+6) SO4-2 0 SO4
S(+7) S2O8-2 0 S
S(+8) HSO5- 0 S
Sb Sb(OH)3 0 Sb 121.75
Sc Sc+3 0 Sc 44.9559
Se SeO3-2 0 Se 78.96
Se(-2) HSe- 0 Se
Se(+4) SeO3-2 0 Se
Se(+6) SeO4-2 0 Se
Si SiO2 0 SiO2 28.0855
Sm Sm+3 0 Sm 150.36
Sm(+2) Sm+2 0 Sm
Sm(+3) Sm+3 0 Sm
Sn Sn+2 0 Sn 118.71
Sn(+2) Sn+2 0 Sn
Sn(+4) Sn+4 0 Sn
Sr Sr+2 0 Sr 87.62
Tb Tb+3 0 Tb 158.9253
Tb(+2) Tb+2 0 Tb
Tb(+3) Tb+3 0 Tb
Tc TcO4- 0 Tc 98
Tc(+3) Tc+3 0 Tc
Tc(+4) TcO+2 0 Tc
Tc(+5) TcO4-3 0 Tc
Tc(+6) TcO4-2 0 Tc
Tc(+7) TcO4- 0 Tc
Thiocyanate Thiocyanate- 0 SCN 58
Th Th+4 0 Th 232.0381
Ti Ti(OH)4 0 Ti 47.88
Tl Tl+ 0 Tl 204.3833
Tl(+1) Tl+ 0 Tl
Tl(+3) Tl+3 0 Tl
Tm Tm+3 0 Tm 168.9342
Tm(+2) Tm+2 0 Tm
Tm(+3) Tm+3 0 Tm
U UO2+2 0 U 238.0289
U(+3) U+3 0 U
U(+4) U+4 0 U
U(+5) UO2+ 0 U
U(+6) UO2+2 0 U
V VO+2 0 V 50.9415
V(+3) V+3 0 V
V(+4) VO+2 0 V
V(+5) VO2+ 0 V
W WO4-2 0 W 183.85
Xe Xe 0 Xe 131.29
Xe(0) Xe 0 Xe
Y Y+3 0 Y 88.9059
Yb Yb+3 0 Yb 173.04
Yb(+2) Yb+2 0 Yb
Yb(+3) Yb+3 0 Yb
Zn Zn+2 0 Zn 65.39
Zr Zr(OH)2+2 0 Zr 91.224
SOLUTION_SPECIES
HAcetate = HAcetate
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
# Enthalpy of formation: -116.1 kcal/mol
Ag+ = Ag+
-llnl_gamma 2.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
# Enthalpy of formation: 25.275 kcal/mol
Al+3 = Al+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
# Enthalpy of formation: -128.681 kcal/mol
Am+3 = Am+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
# Enthalpy of formation: -616.7 kJ/mol
Ar = Ar
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
# Enthalpy of formation: -2.87 kcal/mol
Au+ = Au+
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
# Enthalpy of formation: 47.58 kcal/mol
B(OH)3 = B(OH)3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
# Enthalpy of formation: -256.82 kcal/mol
Ba+2 = Ba+2
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
# Enthalpy of formation: -128.5 kcal/mol
Be+2 = Be+2
-llnl_gamma 8
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
# Enthalpy of formation: -91.5 kcal/mol
Br- = Br-
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
# Enthalpy of formation: -29.04 kcal/mol
Ca+2 = Ca+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
# Enthalpy of formation: -129.8 kcal/mol
Cd+2 = Cd+2
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
# Enthalpy of formation: -18.14 kcal/mol
Ce+3 = Ce+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
# Enthalpy of formation: -167.4 kcal/mol
Cl- = Cl-
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
# Enthalpy of formation: -39.933 kcal/mol
Co+2 = Co+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
# Enthalpy of formation: -13.9 kcal/mol
CrO4-2 = CrO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
# Enthalpy of formation: -210.6 kcal/mol
Cs+ = Cs+
-llnl_gamma 2.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
# Enthalpy of formation: -61.67 kcal/mol
Cu+2 = Cu+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
# Enthalpy of formation: 15.7 kcal/mol
Dy+3 = Dy+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
# Enthalpy of formation: -166.5 kcal/mol
e- = e-
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
# Enthalpy of formation: -0 kJ/mol
Er+3 = Er+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
# Enthalpy of formation: -168.5 kcal/mol
Ethylene = Ethylene
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
# Enthalpy of formation: 8.57 kcal/mol
Eu+3 = Eu+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
# Enthalpy of formation: -144.7 kcal/mol
F- = F-
-llnl_gamma 3.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
# Enthalpy of formation: -80.15 kcal/mol
Fe+2 = Fe+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
# Enthalpy of formation: -22.05 kcal/mol
Ga+3 = Ga+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
# Enthalpy of formation: -50.6 kcal/mol
Gd+3 = Gd+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
# Enthalpy of formation: -164.2 kcal/mol
H+ = H+
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
# Enthalpy of formation: -0 kJ/mol
He = He
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction He
# Enthalpy of formation: -0.15 kcal/mol
H2AsO4- = H2AsO4-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
# Enthalpy of formation: -217.39 kcal/mol
HCO3- = HCO3-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
# Enthalpy of formation: -164.898 kcal/mol
HPO4-2 = HPO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
# Enthalpy of formation: -308.815 kcal/mol
Hf+4 = Hf+4
log_k 0
-delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
# Enthalpy of formation: -0 kcal/mol
Hg+2 = Hg+2
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
# Enthalpy of formation: 40.67 kcal/mol
Ho+3 = Ho+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
# Enthalpy of formation: -169 kcal/mol
I- = I-
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
# Enthalpy of formation: -13.6 kcal/mol
In+3 = In+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
# Enthalpy of formation: -25 kcal/mol
K+ = K+
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
# Enthalpy of formation: -60.27 kcal/mol
Kr = Kr
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
# Enthalpy of formation: -3.65 kcal/mol
La+3 = La+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
# Enthalpy of formation: -169.6 kcal/mol
Li+ = Li+
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
# Enthalpy of formation: -66.552 kcal/mol
Lu+3 = Lu+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
# Enthalpy of formation: -167.9 kcal/mol
Mg+2 = Mg+2
-llnl_gamma 8
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
# Enthalpy of formation: -111.367 kcal/mol
Mn+2 = Mn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
# Enthalpy of formation: -52.724 kcal/mol
MoO4-2 = MoO4-2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
# Enthalpy of formation: -238.5 kcal/mol
NH3 = NH3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
# Enthalpy of formation: -19.44 kcal/mol
Na+ = Na+
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
# Enthalpy of formation: -57.433 kcal/mol
Nd+3 = Nd+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
# Enthalpy of formation: -166.5 kcal/mol
Ne = Ne
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
# Enthalpy of formation: -0.87 kcal/mol
Ni+2 = Ni+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
# Enthalpy of formation: -12.9 kcal/mol
Np+4 = Np+4
-llnl_gamma 5.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
# Enthalpy of formation: -556.001 kJ/mol
H2O = H2O
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
# Enthalpy of formation: -68.317 kcal/mol
O_phthalate-2 = O_phthalate-2
-llnl_gamma 4
log_k 0
-delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
# Enthalpy of formation: -0 kcal/mol
Pb+2 = Pb+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
# Enthalpy of formation: 0.22 kcal/mol
Pd+2 = Pd+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
# Enthalpy of formation: 42.08 kcal/mol
Pm+3 = Pm+3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
# Enthalpy of formation: -688 kJ/mol
Pr+3 = Pr+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
# Enthalpy of formation: -168.8 kcal/mol
Pu+4 = Pu+4
-llnl_gamma 5.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
# Enthalpy of formation: -535.893 kJ/mol
Ra+2 = Ra+2
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
# Enthalpy of formation: -126.1 kcal/mol
Rb+ = Rb+
-llnl_gamma 2.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
# Enthalpy of formation: -60.02 kcal/mol
ReO4- = ReO4-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
# Enthalpy of formation: -188.2 kcal/mol
Rn = Rn
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
# Enthalpy of formation: -5 kcal/mol
RuO4-2 = RuO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
# Enthalpy of formation: -457.075 kJ/mol
SO4-2 = SO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
# Enthalpy of formation: -217.4 kcal/mol
Sb(OH)3 = Sb(OH)3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
# Enthalpy of formation: -773.789 kJ/mol
Sc+3 = Sc+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
# Enthalpy of formation: -146.8 kcal/mol
SeO3-2 = SeO3-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
# Enthalpy of formation: -121.7 kcal/mol
SiO2 = SiO2
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
# Enthalpy of formation: -209.775 kcal/mol
Sm+3 = Sm+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
# Enthalpy of formation: -165.2 kcal/mol
Sn+2 = Sn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
# Enthalpy of formation: -2.1 kcal/mol
Sr+2 = Sr+2
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
# Enthalpy of formation: -131.67 kcal/mol
Tb+3 = Tb+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
# Enthalpy of formation: -166.9 kcal/mol
TcO4- = TcO4-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
# Enthalpy of formation: -716.269 kJ/mol
Th+4 = Th+4
-llnl_gamma 11
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
# Enthalpy of formation: -183.8 kcal/mol
Ti(OH)4 = Ti(OH)4
-llnl_gamma 3
log_k 0
-delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
# Enthalpy of formation: -0 kcal/mol
Tl+ = Tl+
-llnl_gamma 2.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
# Enthalpy of formation: 1.28 kcal/mol
Tm+3 = Tm+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
# Enthalpy of formation: -168.5 kcal/mol
UO2+2 = UO2+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
# Enthalpy of formation: -1019 kJ/mol
VO+2 = VO+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
# Enthalpy of formation: -116.3 kcal/mol
WO4-2 = WO4-2
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
# Enthalpy of formation: -257.1 kcal/mol
Xe = Xe
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
# Enthalpy of formation: -4.51 kcal/mol
Y+3 = Y+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
# Enthalpy of formation: -170.9 kcal/mol
Yb+3 = Yb+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
# Enthalpy of formation: -160.3 kcal/mol
Zn+2 = Zn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
# Enthalpy of formation: -36.66 kcal/mol
Zr(OH)2+2 = Zr(OH)2+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
# Enthalpy of formation: -260.717 kcal/mol
2 H2O = O2 + 4 H+ + 4 e-
-CO2_llnl_gamma
log_k -85.9951
-delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
# Enthalpy of formation: -2.9 kcal/mol
-analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
# Range: 0-300
SO4-2 + H+ = HS- + 2 O2
-llnl_gamma 3.5
log_k -138.3169
-delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
# Enthalpy of formation: -3.85 kcal/mol
-analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5
# -Range: 0-300
.5 O2 + 2 HS- = S2-2 + H2O
#2 HS- = S2-- +2 H+ + 2e-
-llnl_gamma 4
log_k 33.2673
-delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
# Enthalpy of formation: -0 kcal/mol
-analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3
-mass_balance S(-2)2
# -Range: 0-300
# -add_logk Log_K_O2 0.5
2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
-llnl_gamma 4
log_k -40.2906
-delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
# Enthalpy of formation: -0 kcal/mol
-analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3
# -Range: 0-300
H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O
-llnl_gamma 4.5
log_k -12.1244
-delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
# Enthalpy of formation: 64.2 kcal/mol
-analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0
# -Range: 0-300
Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -60.3792
-delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
# Enthalpy of formation: -354.633 kJ/mol
-analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2
# -Range: 0-300
H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O
-llnl_gamma 5.5
log_k -22.7073
-delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
# Enthalpy of formation: -406 kJ/mol
-analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1
# -Range: 0-300
H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+
-llnl_gamma 4
log_k -15.384
-delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
# Enthalpy of formation: -804.26 kJ/mol
-analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5
# -Range: 0-300
Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+
-llnl_gamma 4.5
log_k -20.862
-delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
# Enthalpy of formation: -650.76 kJ/mol
-analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2
# -Range: 0-300
H2AsO4- + H+ = AsH3 + 2 O2
-llnl_gamma 3
log_k -155.1907
-delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
# Enthalpy of formation: 10.968 kcal/mol
-analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2
# -Range: 0-200
2 H+ + Au+ + 0.5 O2 = Au+3 + H2O
-llnl_gamma 5
log_k -4.3506
-delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
# Enthalpy of formation: 96.93 kcal/mol
-analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1
# -Range: 0-300
H2O + B(OH)3 = BH4- + 2 O2 + H+
-llnl_gamma 4
log_k -237.1028
-delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
# Enthalpy of formation: 48.131 kJ/mol
-analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3
# -Range: 0-300
3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O
-llnl_gamma 4
log_k 7.0696
-delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
# Enthalpy of formation: -31.17 kcal/mol
-analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0
# -Range: 0-300
Br- + 0.5 O2 = BrO-
-llnl_gamma 4
log_k -10.9167
-delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
# Enthalpy of formation: -22.5 kcal/mol
-analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1
# -Range: 0-300
1.5 O2 + Br- = BrO3-
-llnl_gamma 3.5
log_k -17.1443
-delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
# Enthalpy of formation: -16.03 kcal/mol
-analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5
# -Range: 0-300
2 O2 + Br- = BrO4-
-llnl_gamma 4
log_k -33.104
-delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
# Enthalpy of formation: 3.1 kcal/mol
-analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2
# -Range: 0-300
# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2
# -llnl_gamma 3.0
# log_k -56.0505
# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN-
# # Enthalpy of formation: 36 kcal/mol
# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002
# # -Range: 0-300
Cyanide- = Cyanide-
log_k 0
H+ + HCO3- + H2O = CH4 + 2 O2
-llnl_gamma 3
log_k -144.1412
-delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
# Enthalpy of formation: -21.01 kcal/mol
-analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3
# -Range: 0-300
2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
-llnl_gamma 3
log_k -228.6072
-delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
# Enthalpy of formation: -0 kcal/mol
-analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4
# -Range: 0-300
2 H+ + 2 HCO3- = C2H4 + 3 O2
-llnl_gamma 3
log_k -254.5034
-delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
# Enthalpy of formation: 24.65 kcal/mol
-analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0
# -Range: 0-300
HCO3- + H+ = CO + H2O + 0.5 O2
-llnl_gamma 3
log_k -41.7002
-delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
# Enthalpy of formation: -28.91 kcal/mol
-analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5
# -Range: 0-300
Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -83.6754
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
# Enthalpy of formation: -0 kcal/mol
H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O
-llnl_gamma 5.5
log_k -7.9154
-delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
# Enthalpy of formation: -0 kcal/mol
Cl- + 0.5 O2 = ClO-
-llnl_gamma 4
log_k -15.1014
-delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
# Enthalpy of formation: -25.6 kcal/mol
-analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1
# -Range: 0-300
O2 + Cl- = ClO2-
-llnl_gamma 4
log_k -23.108
-delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
# Enthalpy of formation: -15.9 kcal/mol
-analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5
# -Range: 0-300
1.5 O2 + Cl- = ClO3-
-llnl_gamma 3.5
log_k -17.2608
-delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
# Enthalpy of formation: -24.85 kcal/mol
-analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5
# -Range: 0-300
2 O2 + Cl- = ClO4-
-llnl_gamma 3.5
log_k -15.7091
-delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
# Enthalpy of formation: -30.91 kcal/mol
-analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5
# -Range: 0-300
H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
-llnl_gamma 5
log_k -11.4845
-delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
# Enthalpy of formation: 22 kcal/mol
-analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1
# -Range: 0-300
4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
-llnl_gamma 4.5
log_k -21.6373
-delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
# Enthalpy of formation: -34.3 kcal/mol
-analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2
# -Range: 0-300
5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
-llnl_gamma 9
log_k 8.3842
-delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
# Enthalpy of formation: -57 kcal/mol
-analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1
# -Range: 0-300
0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2
-llnl_gamma 4
log_k -19.7709
-delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
# Enthalpy of formation: -0 kcal/mol
Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
-llnl_gamma 4
log_k -18.7704
-delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
# Enthalpy of formation: 17.132 kcal/mol
-analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2
# -Range: 0-300
Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -61.0754
-delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
# Enthalpy of formation: -0 kcal/mol
Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -70.1754
-delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
# Enthalpy of formation: -0 kcal/mol
Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -27.5115
-delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
# Enthalpy of formation: -126.1 kcal/mol
-analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5
# -Range: 0-300
H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
-llnl_gamma 9
log_k 8.4899
-delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
# Enthalpy of formation: -11.85 kcal/mol
-analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1
# -Range: 0-300
Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -84.6754
-delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
# Enthalpy of formation: -0 kcal/mol