Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Hydroxyde

Formula: [OH]- (aq)

CAS RN: 14280-30-9

ATcT ID: 14280-30-9*800

SMILES: [OH-]

InChI: InChI=1S/H2O/h1H2/p-1

InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-M

Hills Formula: H1O1-

2D Image:

Aliases: [OH]-; Hydroxyde; Hydroxyde ion; Hydroxide anion; Hydroxyde ion (1-); Hydroxyl anion; Hydroxyl ion (1-); Oxygen hydride anion; Oxygen hydride ion (1-); Hydroxy anion; Hydroxy ion (1-); HO-; OH-

Relative Molecular Mass: 17.00789 ± 0.00031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-229.757	± 0.023	kJ/mol

Top contributors to the provenance of Δ_fH° of [OH]- (aq)

The 20 contributors listed below account only for 64.5% of the provenance of Δ_fH° of [OH]- (aq).
A total of 300 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
28.9	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
8.5	2374.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
7.9	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.0	115.11	H2O (g) → O (g) + 2 H (g)	Δ_rH°(0 K) = 917.80 ± 0.15 kJ/mol	Thorpe 2021
1.8	157.1	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 104989 ± 5 (×2.327) cm-1	Wiedmann 1992, note unc
1.6	167.6	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1183 ± 0.0015 (×1.044) eV	Bodi 2014
1.4	152.1	OH (g) → O (g) + H (g)	Δ_rH°(0 K) = 35580 ± 15 cm-1	Sun 2020
1.3	1731.1	N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)	Δ_rH°(298.15 K) = 141.292 ± 0.119 kcal/mol	Vanderzee 1972c
1.1	169.1	[OH]- (g) → O- (g) + H (g)	Δ_rH°(0 K) = 4.7796 ± 0.0010 (×2.044) eV	Martin 2001, est unc
1.1	217.1	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.891 ± 0.006 kJ/mol	Arcis 2020, Marshall 1981
1.1	217.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.892 ± 0.006 kJ/mol	Arcis 2020, Bandura 2006
1.1	2374.4	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.61 ± 0.21 kJ/mol	Dale 2002
0.9	167.7	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1190 ± 0.002 eV	Bodi 2014
0.8	167.5	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1177 ± 0.0015 (×1.445) eV	Bodi 2014
0.7	175.1	[OH]+ (g) → O+ (g) + H (g)	Δ_rH°(0 K) = 40412.0 ± 2.2 cm-1	Moselhy 1975, note unc
0.7	2374.8	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.482 ± 0.260 kJ/mol	Haloua 2015
0.7	2374.6	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.44 ± 0.26 kJ/mol	GOMB Ref Calorimeter, Alexandrov 2002
0.6	2285.3	CO (g) + H2O (g) → CO2 (g) + H2 (g)	Δ_rG°(893 K) = -6.369 ± 0.283 kJ/mol	Meyer 1938, note COi, 3rd Law
0.6	2278.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.5	1542.4	NNO (g) + CO (g) → CO2 (g) + N2 (g)	Δ_rH°(293.15 K) = -365.642 ± 0.243 kJ/mol	Fenning 1933, note N2Oa
28.9	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
8.5	2374.7	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.578 ± 0.078 kJ/mol	Schley 2010
7.9	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
2.0	115.11	H2O (g) → O (g) + 2 H (g)	Δ_rH°(0 K) = 917.80 ± 0.15 kJ/mol	Thorpe 2021
1.8	157.1	OH (g) → [OH]+ (g)	Δ_rH°(0 K) = 104989 ± 5 (×2.327) cm-1	Wiedmann 1992, note unc
1.6	167.6	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1183 ± 0.0015 (×1.044) eV	Bodi 2014
1.4	152.1	OH (g) → O (g) + H (g)	Δ_rH°(0 K) = 35580 ± 15 cm-1	Sun 2020
1.3	1731.1	N2 (g) + 3 H2O (cr,l) + 2 H+ (aq) → 3/2 O2 (g) + 2 [NH4]+ (aq)	Δ_rH°(298.15 K) = 141.292 ± 0.119 kcal/mol	Vanderzee 1972c
1.1	169.1	[OH]- (g) → O- (g) + H (g)	Δ_rH°(0 K) = 4.7796 ± 0.0010 (×2.044) eV	Martin 2001, est unc
1.1	217.1	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.891 ± 0.006 kJ/mol	Arcis 2020, Marshall 1981
1.1	217.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.892 ± 0.006 kJ/mol	Arcis 2020, Bandura 2006
1.1	2374.4	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.61 ± 0.21 kJ/mol	Dale 2002
0.9	167.7	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1190 ± 0.002 eV	Bodi 2014
0.8	167.5	H2O (g) → [OH]+ (g) + H (g)	Δ_rH°(0 K) = 18.1177 ± 0.0015 (×1.445) eV	Bodi 2014
0.7	175.1	[OH]+ (g) → O+ (g) + H (g)	Δ_rH°(0 K) = 40412.0 ± 2.2 cm-1	Moselhy 1975, note unc
0.7	2374.8	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.482 ± 0.260 kJ/mol	Haloua 2015
0.7	2374.6	CH4 (g) + 2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -890.44 ± 0.26 kJ/mol	GOMB Ref Calorimeter, Alexandrov 2002
0.6	2285.3	CO (g) + H2O (g) → CO2 (g) + H2 (g)	Δ_rG°(893 K) = -6.369 ± 0.283 kJ/mol	Meyer 1938, note COi, 3rd Law
0.6	2278.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.5	1542.4	NNO (g) + CO (g) → CO2 (g) + N2 (g)	Δ_rH°(293.15 K) = -365.642 ± 0.243 kJ/mol	Fenning 1933, note N2Oa

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [OH]- (aq)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
98.5	Water	H2O (l)		-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
98.5	Oxonium	[H3O]+ (aq)		-285.801	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
98.5	Water	H2O (cr, l, eq.press.)	-286.275	-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
98.5	Water	H2O (cr,l)	-286.273	-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
98.5	Water	H2O (l, eq.press.)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
98.5	Water	H2O (l)		-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
98.5	Water	H2O (cr,l)	-286.273	-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
98.5	Water	H2O (l, eq.press.)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
98.5	Oxonium	[H3O]+ (aq)		-285.801	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800
98.5	Water	H2O (cr, l, eq.press.)	-286.275	-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*499
98.5	Water	H2O (g, ortho)	-238.618	-241.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
98.5	Water	H2O (g, para)	-238.903	-241.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
98.5	Water	H2O (g)	-238.903	-241.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
98.5	Water	H2O (g, para)	-238.903	-241.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*2
98.5	Water	H2O (g)	-238.903	-241.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*0
98.5	Water	H2O (g, ortho)	-238.618	-241.806	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*1
98.4	Water	H2O (cr, eq.press.)	-286.275	-292.715	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*509
98.4	Water	H2O (cr)	-286.273	-292.713	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*510
98.4	Water	H2O (cr)	-286.273	-292.713	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*510
98.4	Water	H2O (cr, eq.press.)	-286.275	-292.715	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*509

Most Influential reactions involving [OH]- (aq)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
1.000	1738.1	NH4OH (aq) → [NH4]+ (aq) + [OH]- (aq)	Δ_rH°(298.15 K) = 0 ± 0 cm-1	triv
0.402	217.1	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.891 ± 0.006 kJ/mol	Arcis 2020, Marshall 1981
0.402	217.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.892 ± 0.006 kJ/mol	Arcis 2020, Bandura 2006
0.162	1729.3	NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq)	Δ_rH°(298.15 K) = 0.920 ± 0.010 kcal/mol	Vanderzee 1972a
0.093	222.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.877 ± 0.010 (×1.242) kJ/mol	Harned 1958, CODATA Key Vals
0.062	536.1	HF (g) + [OH]- (aq) → F- (aq) + H2O (cr,l)	Δ_rH°(298.15 K) = -28.065 ± 0.10 (×1.354) kcal/mol	Vanderzee 1971
0.027	4363.1	CH2CO (g) + [OH]- (aq) + H+ (aq) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -49.79 ± 0.41 kcal/mol	Nuttall 1971
0.017	217.7	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.881 ± 0.029 kJ/mol	Bandura 2006, est unc
0.017	217.9	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.907 ± 0.029 kJ/mol	Chen 1994b, Arcis 2020
0.015	3222.1	CO2 (g) + [OH]- (aq) → [HOC(O)O]- (aq)	Δ_rH°(298.15 K) = -15.870 ± 0.033 (×1.682) kcal/mol	Berg 1978, Berg 1978a, CODATA Key Vals
0.015	536.2	HF (g) + [OH]- (aq) → F- (aq) + H2O (cr,l)	Δ_rH°(298.15 K) = -27.93 ± 0.20 (×1.354) kcal/mol	Vanderzee 1971
0.010	1054.1	Cl2 (aq, undissoc) + [OH]- (aq) → HOCl (aq, undissoc) + Cl- (aq)	Δ_rG°(298.15 K) = -59.9 ± 1.0 kJ/mol	Yadav 1981, Hikita 1973
0.009	222.6	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.923 ± 0.040 kJ/mol	Prue 1971, as quoted by CODATA Key Vals
0.009	222.7	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.895 ± 0.040 kJ/mol	Fisher 1972, as quoted by CODATA Key Vals
0.009	219.7	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.906 ± 0.040 kJ/mol	Olofsson 1975, as quoted by CODATA Key Vals
0.005	218.1	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.872 ± 0.050 kJ/mol	Sweeton 1974, as quoted by CODATA Key Vals
0.005	218.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.872 ± 0.051 kJ/mol	Arcis 2020, Busey 1976
0.005	1729.2	NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq)	Δ_rH°(298.15 K) = 0.865 ± 0.030 (×1.874) kcal/mol	Pitzer 1937
0.004	217.5	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.883 ± 0.057 kJ/mol	Marshall 1981
0.004	218.5	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.912 ± 0.057 kJ/mol	Palmer 1988
1.000	1738.1	NH4OH (aq) → [NH4]+ (aq) + [OH]- (aq)	Δ_rH°(298.15 K) = 0 ± 0 cm-1	triv
0.402	217.1	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.891 ± 0.006 kJ/mol	Arcis 2020, Marshall 1981
0.402	217.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.892 ± 0.006 kJ/mol	Arcis 2020, Bandura 2006
0.162	1729.3	NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq)	Δ_rH°(298.15 K) = 0.920 ± 0.010 kcal/mol	Vanderzee 1972a
0.093	222.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.877 ± 0.010 (×1.242) kJ/mol	Harned 1958, CODATA Key Vals
0.062	536.1	HF (g) + [OH]- (aq) → F- (aq) + H2O (cr,l)	Δ_rH°(298.15 K) = -28.065 ± 0.10 (×1.354) kcal/mol	Vanderzee 1971
0.027	4363.1	CH2CO (g) + [OH]- (aq) + H+ (aq) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -49.79 ± 0.41 kcal/mol	Nuttall 1971
0.017	217.7	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.881 ± 0.029 kJ/mol	Bandura 2006, est unc
0.017	217.9	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.907 ± 0.029 kJ/mol	Chen 1994b, Arcis 2020
0.015	3222.1	CO2 (g) + [OH]- (aq) → [HOC(O)O]- (aq)	Δ_rH°(298.15 K) = -15.870 ± 0.033 (×1.682) kcal/mol	Berg 1978, Berg 1978a, CODATA Key Vals
0.015	536.2	HF (g) + [OH]- (aq) → F- (aq) + H2O (cr,l)	Δ_rH°(298.15 K) = -27.93 ± 0.20 (×1.354) kcal/mol	Vanderzee 1971
0.010	1054.1	Cl2 (aq, undissoc) + [OH]- (aq) → HOCl (aq, undissoc) + Cl- (aq)	Δ_rG°(298.15 K) = -59.9 ± 1.0 kJ/mol	Yadav 1981, Hikita 1973
0.009	222.6	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.923 ± 0.040 kJ/mol	Prue 1971, as quoted by CODATA Key Vals
0.009	222.7	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.895 ± 0.040 kJ/mol	Fisher 1972, as quoted by CODATA Key Vals
0.009	219.7	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.906 ± 0.040 kJ/mol	Olofsson 1975, as quoted by CODATA Key Vals
0.005	218.1	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.872 ± 0.050 kJ/mol	Sweeton 1974, as quoted by CODATA Key Vals
0.005	218.3	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.872 ± 0.051 kJ/mol	Arcis 2020, Busey 1976
0.005	1729.2	NH3 (aq, undissoc) + H2O (cr,l) → [NH4]+ (aq) + [OH]- (aq)	Δ_rH°(298.15 K) = 0.865 ± 0.030 (×1.874) kcal/mol	Pitzer 1937
0.004	217.5	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.883 ± 0.057 kJ/mol	Marshall 1981
0.004	218.5	H2O (l) → H+ (aq) + [OH]- (aq)	Δ_rG°(298.15 K) = 79.912 ± 0.057 kJ/mol	Palmer 1988

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.