Comparison of Structures of Organic Solids, set 1,
Predicted using PM7 with X-Ray
(All solids - Periodic Table
- Home - PM7 Accuracy - Manual)
HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Average unsigned error in PM7 HoF: 5.99 kcal/mol, for 71 solids; geometries: 13.57 for 209 solids
PM6 HoF: 15.88 kcal/mol; geometries: 16.86
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1 (JSmol) -17.5 -12.9 6.7 6.7 Tetradeuteromethane (ZZZWEQ14)
2 (JSmol) -30.4 -23.2 21.3 37.8 VII Propane (JAYDUI)
3 (JSmol) -43.6 -32.9 18.9 18.5 n-Pentane (PENTAN01)
4 (JSmol) -46.3 -37.8 22.9 23.2 Neopentane (ZZWGY01)
5 (JSmol) 15.2 21.0 7.5 10.5 Benzene (BENZEN)
6 (JSmol) -38.1 -29.6 16.6 15.1 Cyclohexane (CYCHEX)
7 (JSmol) 18.8 20.1 35.9 4.6 1.2 Naphthalene (NAPHTA32)
8 (JSmol) -46.0 -42.2 -35.8 17.9 16.4 Adamantane (ADAMAN08)
9 (JSmol) 23.5 24.7 43.2 15.7 14.8 Biphenyl (BIPHEN04)
10 (JSmol) -38.8 -48.4 -28.2 20.1 21.9 Hexamethylbenzene (HMBENZ04)
11 (JSmol) 21.6 25.2 42.3 10.4 9.4 Fluorene (FLUREN02)
12 (JSmol) 30.0 34.1 52.8 11.5 44.5 Anthracene (ANTCEN14)
13 (JSmol) 26.2 29.3 48.3 14.4 17.9 Phenanthrene (PHENAN08)
14 (JSmol) 15.9 12.5 30.4 13.8 14.2 9,10-Dihydroanthracene (DITBOX)
15 (JSmol) 31.8 32.1 54.6 6.4 4.6 trans-Stilbene (TSTILB03)
16 (JSmol) -57.8 -49.7 -43.0 16.1 18.6 Diadamantane (CONGRS)
17 (JSmol) -88.9 -87.1 -68.0 14.4 14.5 Cyclotetradecane (CYTDEC)
18 (JSmol) 110.7 129.1 10.1 11.3 Azuleno-azulene (COLDEM)
19 (JSmol) 45.5 53.2 71.5 9.5 9.6 Fluoranthene (FLUANT02)
20 (JSmol) 29.9 33.0 56.2 6.6 5.2 Pyrene (PYRENE02)
21 (JSmol) 44.1 43.5 69.6 6.5 5.9 Benzo[c]phenanthrene (BZPHAN01)
22 (JSmol) 34.7 38.1 62.8 6.5 4.2 Chrysene (CRYSEN01)
23 (JSmol) 49.4 47.8 72.7 15.1 12.3 Tetracene (TETCEN01)
24 (JSmol) 35.9 38.7 63.7 12.0 11.6 Triphenylene (TRIPHE12)
25 (JSmol) 42.7 50.9 80.1 12.6 11.9 Dibenzanthracene (SANQII)
26 (JSmol) 47.5 92.8 9.2 7.4 Pentacene (PENCEN02)
27 (JSmol) 36.4 45.7 77.3 9.7 8.0 Coronene (CORONE)
28 (JSmol) 90.6 69.5 103.2 7.3 9.2 Dibenzo(g,p)chrysene (TEBNAP)
29 (JSmol) 71.9 103.9 9.9 8.6 Hexahelicene (HEXHEL)
30 (JSmol) 73.2 60.6 93.3 9.2 8.8 Anthracene photodimer (DPANTH03)
31 (JSmol) 756.6 804.7 3.0 7.4 Buckminsterfullerene (C60)
32 (JSmol) 3.7 8.4 25.3 24.9 XI Azetidine (XATMOV)
33 (JSmol) 18.1 28.7 9.6 9.2 Pyridine (PYRDNA03)
34 (JSmol) -11.9 3.2 13.5 20.2 m-Toluidine (FANDOO)
35 (JSmol) -5.1 7.9 15.1 18.1 N N'-(6 6'-dimethylbiphenyl-2 2'-diyl)bis(methylamine) (ENIWIH)
36 (JSmol) 9.5 23.2 13.7 14.5 m-Aminopyridine (AMIPYR)
37 (JSmol) 2.7 21.6 15.0 15.3 o-Aminopyridine (AMPYRD)
38 (JSmol) 3.1 19.0 15.9 15.4 p-Aminopyridine (AMPYRE)
39 (JSmol) -6.2 12.9 10.2 13.1 o-Diaminobenzene (BAGFIY)
40 (JSmol) -8.6 10.1 14.2 14.5 p-Diaminobenzene (PENDAM)
41 (JSmol) 7.9 22.9 19.9 18.5 4-Dimethylaminopyridine (BUKJOG10)
42 (JSmol) 23.6 45.0 16.4 15.9 1,2-bis(4-Pyridyl)ethane (ZEXKIW)
43 (JSmol) -3.4 19.2 14.3 14.6 2-Amino-4-methylpyrimidine (XAQNUZ)
44 (JSmol) -15.8 -19.8 23.9 11.0 17.5 Melamine (MELAMI07)
45 (JSmol) -26.6 -19.9 17.1 30.4 XII Acrolein
46 (JSmol) 20.1 20.0 10.7 9.1 I (XULDUD01)
47 (JSmol) -39.1 -26.7 10.2 17.0 Acetophenone (ACETPH)
48 (JSmol) 16.0 24.0 7.6 9.3 1,3-bis(2-Furyl)azulene (GUDKAS)
49 (JSmol) -76.3 -73.7 -66.3 8.7 10.1 Camphor (UGAHUF)
50 (JSmol) -161.3 -156.0 -139.5 6.8 8.9 Cholesterol (CHOEST20)
51 (JSmol) -39.7 -43.6 -33.7 4.6 12.2 2-Pyridone (PYRIDO04)
52 (JSmol) -51.7 -36.5 1.9 2.5 m-Aminophenol (MAMPOL02)
53 (JSmol) -46.8 -38.2 10.5 28.4 o-Aminophenol (AMPHOM02)
54 (JSmol) -54.5 -40.7 16.5 26.0 p-Aminophenol (AMPHOL01)
55 (JSmol) -78.7 -82.7 -75.7 8.2 19.5 Caprolactam (CAPLAC)
56 (JSmol) -42.0 -41.6 -27.5 14.1 16.0 NN-Dimethylbenzamide (ODOTOQ)
57 (JSmol) -81.1 -65.9 0.0 5.0 Urea (UREAXX13)
58 (JSmol) -79.5 -79.9 -65.8 22.8 27.0 N-Methylurea (MEUREA)
59 (JSmol) -74.6 -73.0 -62.0 7.7 16.1 (Z Z)-N N'-Dimethylurea (NIJHUJ)
60 (JSmol) -75.3 -78.2 -62.6 18.1 19.3 NN-Dimethylurea (WIFKEB)
61 (JSmol) -66.5 -56.4 21.3 36.3 Tetramethylurea (TIDBIR)
62 (JSmol) 27.4 37.8 11.9 12.5 XVI 2-Diazo-3,5-cyclohexadiene-1-one
63 (JSmol) -41.0 -21.9 9.4 10.1 Isonicotinamide (EHOWIH)
64 (JSmol) -32.2 -42.5 -22.4 11.0 11.9 Nicotinamide (NICOAM01)
65 (JSmol) -44.4 -31.8 14.2 15.2 1,3-bis((Pyrid-2-ylamino)carbonyl)adamantane (RIZVOL)
66 (JSmol) -8.6 13.3 12.1 16.6 Carbamazepine (CBMZPN01)
67 (JSmol) -39.3 -22.8 10.8 14.0 8-Azaguanine hydrate (AZGUAN)
68 (JSmol) 7.5 29.2 11.3 20.0 4-(2,6-Dimethyl-4-N,N-diethylaminophenylimino)-3-methyl-1-phenyl-2-pyrazolin-5-one (MEPMPZ10)
69 (JSmol) -44.0 -37.3 -9.8 12.6 15.4 Guanine
70 (JSmol) -23.1 1.9 12.3 12.8 9-(2-Hydroxyethyl)adenine (FABFUJ)
71 (JSmol) -0.9 22.2 10.0 15.2 8-Azaguanine (AZGUAN01)
72 (JSmol) -111.2 -106.5 24.1 28.0 Acetylacetone (LIWPIQ01)
73 (JSmol) -88.6 -94.4 -79.2 12.8 12.7 Resorcinol (RESORA03)
74 (JSmol) -92.0 -88.9 -74.6 13.3 17.9 Benzoic acid (BENZAC02)
75 (JSmol) -99.6 -100.7 -85.7 15.3 20.1 2-Methylbenzoic acid (OTOLIC02)
76 (JSmol) -70.3 -59.9 9.6 14.5 o-Dimethoxybenzene (TUKGEL)
77 (JSmol) -77.8 -79.8 -63.1 13.3 19.4 Cinnamic acid (CINMAC06)
78 (JSmol) -63.5 -45.3 11.8 20.8 Phenylmalondialdehyde (PROLON)
79 (JSmol) -66.2 -52.8 11.7 11.9 Phenolphthalein (NIMDAO)
80 (JSmol) -80.6 -55.9 14.7 11.9 4,4'-Biphenol (DOHDPH02)
81 (JSmol) -207.5 -188.1 5.2 6.5 Cholesteryl acetate (CHOLAD04)
82 (JSmol) -126.3 -133.6 -122.9 11.9 16.2 alpha Glycine
83 (JSmol) -126.3 -133.5 -121.8 8.3 10.5 beta Glycine
84 (JSmol) -126.3 -130.9 -120.8 6.9 7.9 gamma Glycine
85 (JSmol) -130.8 -139.2 -131.6 16.7 22.7 beta-Alanine (BALNIN01)
86 (JSmol) -134.0 -138.9 -132.0 4.3 10.0 L-Alanine
87 (JSmol) -145.3 -133.4 19.7 21.1 Lysine acetate (CETSOJ)
88 (JSmol) -73.9 -63.9 14.9 40.0 XIX 1,8-Naphthyridinium fumarate
89 (JSmol) -155.4 -145.2 13.8 27.1 epsilon-Amino-n-caproic acid (AMCAPR10)
90 (JSmol) -152.3 -154.8 -142.7 20.6 23.5 Leucine (LEUCIN02)
91 (JSmol) -98.0 -98.6 -82.4 7.1 8.5 4-Aminobenzoic acid (AMBNAC04)
92 (JSmol) -95.9 -101.8 -86.0 5.3 17.4 o-Amino benzoic acid (AMBACO07)
93 (JSmol) -45.0 -27.0 12.5 22.1 Salicylaldoxime (SALOXM)
94 (JSmol) -127.3 -105.0 23.1 19.6 Ammonium benzoate (YABFEO)
95 (JSmol) -115.4 -99.0 10.3 13.0 4-Aminophenylacetic acid (FONGUL)
96 (JSmol) -127.6 -120.1 15.0 20.2 IV (BOQQUT01)
97 (JSmol) -107.0 -96.0 13.1 19.9 VIII Hydantoin (PAHYON01)
98 (JSmol) -101.4 -107.1 -95.2 12.1 14.3 Uracil (URACIL)
99 (JSmol) -110.6 -116.5 -100.8 16.8 23.1 Thymine (THYMIN01)
100 (JSmol) -10.9 -17.6 -4.3 11.9 18.1 4-Nitroaniline (NANILI22)
101 (JSmol) -16.7 -7.0 11.8 15.5 N N-2 6-Tetramethyl-4-nitroaniline (FOCVOI)
102 (JSmol) -82.8 -71.0 14.5 17.4 4,5-bis(Dimethylamino)-1,8-dihydroxynaphthalene (RISBIE)
103 (JSmol) -98.7 -49.9 11.2 13.1 Hydroquinone bis(aniline) (HIBFUT)
104 (JSmol) -132.5 -103.2 5.1 13.0 Cytosine (CYTOSM03)
105 (JSmol) -101.5 -67.9 14.2 16.8 XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
106 (JSmol) -47.8 -8.0 13.1 12.8 Carbamazepine isonicotinamide (LOFKIB01)
107 (JSmol) -161.6 -169.0 -157.7 15.5 21.9 Lactic Acid (YILLAG)
108 (JSmol) -173.5 -160.1 13.3 20.5 Glycerol (GLCROL)
109 (JSmol) -112.4 -98.8 -94.9 11.7 19.6 Maleic anhydride (MLEICA01)
110 (JSmol) -139.7 -150.7 -131.0 15.1 13.1 Phloroglucinol (PHGLOL)
111 (JSmol) -141.1 -140.6 -123.2 13.0 15.9 m-Hydroxybenzoic acid (BIDLOP)
112 (JSmol) -141.1 -141.4 -123.0 14.6 13.4 m-Hydroxybenzoic acid (BIDLOP01)
113 (JSmol) -142.7 -126.0 12.5 17.8 p-Hydroxybenzoic acid (JOZZIH)
114 (JSmol) -109.4 -91.2 13.2 22.2 Benzoylacrylic crystal structure
115 (JSmol) -133.5 -126.8 14.3 19.6 3-Hydroxy-10,10-dimethyl-11-oxatricyclododeca-4,6-dien-8-one (LIGHIV)
116 (JSmol) -151.1 -131.0 15.4 25.5 4-(2,4-diisopropylphenyl)-4-oxo-2-butenoic acid
117 (JSmol) -203.0 -215.0 -193.4 18.2 21.1 NH4HCO3
118 (JSmol) -163.9 -172.2 -150.9 19.3 19.3 Tyrosine (LTYROS10)
119 (JSmol) -178.3 -157.7 17.7 19.5 Tetramethylammonium benzoate monohydrate (ISIHIB)
120 (JSmol) -56.6 -39.6 12.9 14.2 3-Nitrobenzamide (JACYOB)
121 (JSmol) -146.1 -126.5 20.6 25.5 m-Cresol N,N,N',N'-tetraisopropyloxamide (DUGRIG)
122 (JSmol) -168.2 -166.9 -147.8 4.8 13.4 Cyanuric acid (CYURAC12)
123 (JSmol) -21.1 -1.6 10.3 14.6 s-Trinitrobenzene-s-triaminobenzene (NIBZAM)
124 (JSmol) -157.3 -138.0 11.9 14.2 5-Formato uracil (POWBAF)
125 (JSmol) -116.6 -101.6 12.8 15.3 2-(2-(3-Carboxypyridyl))-4-isopropyl-4-methyl-5-oxo-imidazole (JAZCOC01)
126 (JSmol) -147.9 -144.6 -127.2 9.8 15.3 Uric acid (URICAC)
127 (JSmol) -194.2 -130.9 6.2 10.3 Cyanuric acid-Melamine (QACSUI)
128 (JSmol) -198.1 -194.7 -175.8 17.7 16.5 Oxalic acid (OXALAC06)
129 (JSmol) -214.2 -203.5 12.1 33.0 Malonic acid (MALNAC02)
130 (JSmol) -193.6 -192.5 -176.7 7.7 10.5 Fumaric acid (FUMAAC)
131 (JSmol) -189.0 -183.3 -171.6 11.1 16.1 Maleic acid (MALIAC13)
132 (JSmol) -225.0 -211.7 11.4 21.2 Succinic acid (SUCACB11)
133 (JSmol) -186.9 -186.0 -164.7 9.1 15.2 Phthalic acid (PHTHAC01)
134 (JSmol) -190.7 -169.5 15.4 27.8 Terephthalic acid (TEPHTH13)
135 (JSmol) -182.1 -165.3 13.1 18.2 Aspirin(I) ACSALA01
136 (JSmol) -182.5 -165.0 14.2 19.6 Aspirin(II) (ACSALA13)
137 (JSmol) -82.8 -73.6 12.2 18.2 6-(Pyran-4-one-2-yl)-1,4-dioxocine (CUWWEW)
138 (JSmol) -119.0 -98.7 12.2 20.0 1 4-Dimethoxyanthracene-9 10-dione (VICZAJ)
139 (JSmol) -119.6 -100.2 11.2 13.1 1 8-Bis(methoxy)anthraquinone (APUREI01)
140 (JSmol) -156.4 -123.8 15.4 18.0 Molecular anvil (RATPEH)
141 (JSmol) -232.6 -237.6 -224.1 11.3 18.8 Aspartic acid (LASPRT)
142 (JSmol) -178.2 -158.9 11.5 10.8 Dinicotinic acid (DINICA10)
143 (JSmol) -216.3 -181.8 8.7 13.4 Ammonium hydrogen benzoate (AMHBZO)
144 (JSmol) -181.5 -165.0 12.5 18.3 4-(Dimethylamino)pyridinium hydrogen maleate (GUKVUE)
145 (JSmol) -231.2 -225.8 15.3 24.4 1-diazonia-4-azabicyclo[2.2.2]octane glutarate (UNEFIC)
146 (JSmol) -186.8 -148.8 9.8 12.1 4-Hydroxybenzoic acid isonicotinamide (VAKTOR)
147 (JSmol) -182.9 -145.6 10.6 12.1 Isonicotinamide 3-hydroxybenzoic acid (LUNMEM)
148 (JSmol) -153.4 -124.8 10.8 23.9 bis(Pyridine) fumaric acid (GUKWOZ)
149 (JSmol) -175.2 -150.3 15.2 22.3 4-(Dimethylamino)pyridinium hydrogen phthalate (GUKVOY)
150 (JSmol) -254.4 -245.5 19.1 36.0 1,4-diazabicyclo[2.2.2]octane azelaic acid (UNEGEZ)
151 (JSmol) -262.2 -231.2 18.6 19.4 Resorcinol bis(caprolactam) (QQQGHM01)
152 (JSmol) -253.5 -207.7 14.3 16.6 4,4'-Biphenol bis(caprolactam) (KEWZUI)
153 (JSmol) -134.9 -114.6 4.6 12.2 Urea nitrate (UREANT02)
154 (JSmol) -235.6 -217.3 6.7 11.4 L-Histidinium acetate (POPGIK)
155 (JSmol) -123.0 -86.6 12.1 13.0 4-Aminobenzoic acid 4-nitroaniline (RILJEB)
156 (JSmol) -105.1 -92.9 14.3 16.9 Creatininium nitrate (FETNUO)
157 (JSmol) -210.3 -189.7 12.5 16.6 Uric acid monohydrate (GEJQAO)
158 (JSmol) -172.4 -155.0 10.6 14.6 bis(Caffeine) oxalic acid (GANXUP)
159 (JSmol) -173.7 -139.1 13.1 17.6 bis(4-(Dimethylamino)pyridinium) terephthalate (GUKWAL)
160 (JSmol) -152.1 -133.0 10.6 10.6 Adenosine (ADENOS11)
161 (JSmol) 9.8 44.0 8.7 11.2 m-Diaminobenzene (REDDEJ)
162 (JSmol) -245.7 -250.0 -230.0 16.9 16.1 alpha-Ketoglutaric acid (COTPAC)
163 (JSmol) -243.1 -232.0 6.6 11.4 Cellulose 1 alpha (ja037055wsi20030711 112804)
164 (JSmol) -236.0 -230.0 14.9 10.5 Cellulose 1 beta (ja0257319 s1)
165 (JSmol) -239.6 -242.4 10.4 16.9 alpha-Chitin (SUSGIW)
166 (JSmol) -240.7 -239.9 19.1 24.3 Alpha-Chitin
167 (JSmol) -139.7 -106.3 12.4 19.1 Cinnamic acid 3-nitrobenzamide (OPUSOI)
168 (JSmol) -192.4 -151.1 11.7 13.7 Aspirin carbamazepine (TAZRAO)
169 (JSmol) -70.4 -55.1 12.8 12.1 X (HAMTIZ01)
170 (JSmol) -347.7 -318.2 16.3 46.7 Oxalic acid dihydrate (OXACDH26)
171 (JSmol) -317.0 -298.4 20.6 29.3 alpha-Lactose monohydrate (LACTOS10)
172 (JSmol) -302.5 -316.9 -301.9 24.9 31.6 beta-D-Fructose (FRUCTO11)
173 (JSmol) -312.6 -296.5 18.4 39.1 beta-D-Galactose (BDGLOS01)
174 (JSmol) -303.8 -319.2 -300.7 10.1 21.5 Glucose (GLUCSA)
175 (JSmol) -304.1 -276.9 13.2 13.7 XXI form 3 Gallic acid monohydrate
176 (JSmol) -313.6 -277.0 22.0 21.4 XXI form 4 Gallic acid monohydrate
177 (JSmol) -227.9 -192.8 -183.9 5.4 11.4 Pyromellitic dianhydride (PYMDAN)
178 (JSmol) -175.6 -151.4 5.3 11.3 Naphthalene pyromellitic dianhydride (NAPYMA12)
179 (JSmol) -549.4 -483.7 99.0 23.4 1,2,3-tris(trans-9-Octadecenoyl)glycerol (WISRAR)
180 (JSmol) -106.2 -92.5 13.2 27.9 3,5-Dinitro-4-methylbenzoic acid (NOMBEA01)
181 (JSmol) -15.1 -12.7 -5.7 9.3 28.0 Trinitrotoluene (ZZZMUC01)
182 (JSmol) -383.0 -352.0 20.2 18.2 Lysine aspartate (LYSASP)
183 (JSmol) -403.3 -382.7 9.6 13.5 L-Lysine D-glutamate (JAVSII)
184 (JSmol) -96.9 -78.7 13.5 15.9 Bis(3,5-Dinitro-4-methylbenzoic acid) 1,2-bis(4-pyridyl)ethane (LAPTUS)
185 (JSmol) -371.4 -313.8 4.9 9.7 Bis(Urea) oxalic acid (UROXAL01)
186 (JSmol) -288.7 -252.0 12.1 20.0 Malonic acid bis(isonicotinamide) (ULAWEJ)
187 (JSmol) -229.0 -124.1 16.6 15.1 tris(4,4'-Biphenol) bis(2-aminopyridine) (KEXBAR)
188 (JSmol) 18.9 -0.5 -6.1 5.3 15.6 Cyclotrimethylene-trinitramine (RDX)
189 (JSmol) -305.2 -254.6 4.5 6.9 Caffeine monohydrate (CAFINE01)
190 (JSmol) -369.0 -371.0 -348.7 11.7 21.4 Citric acid (CITRAC10)
191 (JSmol) -359.0 -291.8 13.1 13.3 2-(4-pyridyl)malondialdehyde sesquihydrate (GIDLIP)
192 (JSmol) -52.1 -56.3 -43.7 9.5 8.6 Picric acid (PICRAC)
193 (JSmol) -489.6 -438.7 19.0 20.0 L-Lysyl-L-glutamic acid dihydrate (VEVGOS)
194 (JSmol) -434.5 -391.8 17.9 20.8 L-Histidinium L-aspartate monohydrate (LHLASP01)
195 (JSmol) -340.8 -299.1 15.6 18.1 1,3-bis((Pyrid-2-ylamino)carbonyl)adamantane a-ketoglutaric acid (RIZWUS)
196 (JSmol) -365.7 -326.7 14.0 20.5 Bis(Pyridinium) oxalate oxalic acid (DEFCUM)
197 (JSmol) -408.1 -353.2 14.2 14.5 3-Carboxyphenylammonium hydrogen 2,3-pyrazinedicarboxylate dihydrate (ZIKREQ)
198 (JSmol) -375.6 -332.5 14.0 18.7 bis(4-(Dimethylamino)pyridinium) fumarate fumaric acid (GUKWIT)
199 (JSmol) 9.8 5.7 16.7 7.0 22.7 2,4,6-Trinitro-N-methyl-N-nitroaniline (Tetryl) (MTNANL)
200 (JSmol) -458.4 -415.2 18.3 21.6 L-histidinium L-histidine hydrogen glutarate (ADAVUW)
201 (JSmol) -95.7 -107.4 14.9 15.0 Glycerol trinitrate (CORYIR)
202 (JSmol) -560.7 -530.5 19.2 21.1 beta-Cellobiose (CELLOB04)
203 (JSmol) -530.9 -557.1 -535.8 18.2 20.2 Sucrose (SUCROS01)
204 (JSmol) -480.0 -478.0 11.8 14.5 Aconitine (ACONTO10)
205 (JSmol) -640.0 -598.0 10.0 14.4 beta-Maltose monohydrate (MALTOS11)
206 (JSmol) -562.0 -506.7 13.1 15.2 Dipyridinium bis(hydrogen-oxalate) oxalic acid (DUVLUB)
207 (JSmol) -651.1 -668.6 95.1 10.4 Valinomycin (CACYEK10)
208 (JSmol) -537.2 -507.8 33.2 15.6 Rutin (KESFOD)
209 (JSmol) -1136.8 -1098.0 12.5 14.3 Tennis ball (ZIWSON)