Comparison of Structures of Organic Solids, set 2,
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: 7.32 kcal/mol, for 88 solids; geometries: 14.72 for 311 solids
PM6 HoF: 19.92 kcal/mol; geometries: 18.75
# 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) -163.9 -172.2 -150.9 19.3 19.3 Tyrosine (LTYROS10)
118 (JSmol) -178.3 -157.7 17.7 19.5 Tetramethylammonium benzoate monohydrate (ISIHIB)
119 (JSmol) -56.6 -39.6 12.9 14.2 3-Nitrobenzamide (JACYOB)
120 (JSmol) -146.1 -126.5 20.6 25.5 m-Cresol N,N,N',N'-tetraisopropyloxamide (DUGRIG)
121 (JSmol) -168.2 -166.9 -147.8 4.8 13.4 Cyanuric acid (CYURAC12)
122 (JSmol) -21.1 -1.6 10.3 14.6 s-Trinitrobenzene-s-triaminobenzene (NIBZAM)
123 (JSmol) -157.3 -138.0 11.9 14.2 5-Formato uracil (POWBAF)
124 (JSmol) -116.6 -101.6 12.8 15.3 2-(2-(3-Carboxypyridyl))-4-isopropyl-4-methyl-5-oxo-imidazole (JAZCOC01)
125 (JSmol) -147.9 -144.6 -127.2 9.8 15.3 Uric acid (URICAC)
126 (JSmol) -194.2 -130.9 6.2 10.3 Cyanuric acid-Melamine (QACSUI)
127 (JSmol) -198.1 -194.7 -175.8 17.7 16.5 Oxalic acid (OXALAC06)
128 (JSmol) -214.2 -203.5 12.1 33.0 Malonic acid (MALNAC02)
129 (JSmol) -193.6 -192.5 -176.7 7.7 10.5 Fumaric acid (FUMAAC)
130 (JSmol) -189.0 -183.3 -171.6 11.1 16.1 Maleic acid (MALIAC13)
131 (JSmol) -225.0 -211.7 11.4 21.2 Succinic acid (SUCACB11)
132 (JSmol) -186.9 -186.0 -164.7 9.1 15.2 Phthalic acid (PHTHAC01)
133 (JSmol) -190.7 -169.5 15.4 27.8 Terephthalic acid (TEPHTH13)
134 (JSmol) -182.1 -165.3 13.1 18.2 Aspirin(I) ACSALA01
135 (JSmol) -182.5 -165.0 14.2 19.6 Aspirin(II) (ACSALA13)
136 (JSmol) -82.8 -73.6 12.2 18.2 6-(Pyran-4-one-2-yl)-1,4-dioxocine (CUWWEW)
137 (JSmol) -119.0 -98.7 12.2 20.0 1 4-Dimethoxyanthracene-9 10-dione (VICZAJ)
138 (JSmol) -119.6 -100.2 11.2 13.1 1 8-Bis(methoxy)anthraquinone (APUREI01)
139 (JSmol) -156.4 -123.8 15.4 18.0 Molecular anvil (RATPEH)
140 (JSmol) -232.6 -237.6 -224.1 11.3 18.8 Aspartic acid (LASPRT)
141 (JSmol) -178.2 -158.9 11.5 10.8 Dinicotinic acid (DINICA10)
142 (JSmol) -216.3 -181.8 8.7 13.4 Ammonium hydrogen benzoate (AMHBZO)
143 (JSmol) -181.5 -165.0 12.5 18.3 4-(Dimethylamino)pyridinium hydrogen maleate (GUKVUE)
144 (JSmol) -231.2 -225.8 15.3 24.4 1-diazonia-4-azabicyclo[2.2.2]octane glutarate (UNEFIC)
145 (JSmol) -186.8 -148.8 9.8 12.1 4-Hydroxybenzoic acid isonicotinamide (VAKTOR)
146 (JSmol) -182.9 -145.6 10.6 12.1 Isonicotinamide 3-hydroxybenzoic acid (LUNMEM)
147 (JSmol) -153.4 -124.8 10.8 23.9 bis(Pyridine) fumaric acid (GUKWOZ)
148 (JSmol) -175.2 -150.3 15.2 22.3 4-(Dimethylamino)pyridinium hydrogen phthalate (GUKVOY)
149 (JSmol) -254.4 -245.5 19.1 36.0 1,4-diazabicyclo[2.2.2]octane azelaic acid (UNEGEZ)
150 (JSmol) -262.2 -231.2 18.6 19.4 Resorcinol bis(caprolactam) (QQQGHM01)
151 (JSmol) -253.5 -207.7 14.3 16.6 4,4'-Biphenol bis(caprolactam) (KEWZUI)
152 (JSmol) -134.9 -114.6 4.6 12.2 Urea nitrate (UREANT02)
153 (JSmol) -235.6 -217.3 6.7 11.4 L-Histidinium acetate (POPGIK)
154 (JSmol) -123.0 -86.6 12.1 13.0 4-Aminobenzoic acid 4-nitroaniline (RILJEB)
155 (JSmol) -105.1 -92.9 14.3 16.9 Creatininium nitrate (FETNUO)
156 (JSmol) -210.3 -189.7 12.5 16.6 Uric acid monohydrate (GEJQAO)
157 (JSmol) -172.4 -155.0 10.6 14.6 bis(Caffeine) oxalic acid (GANXUP)
158 (JSmol) -173.7 -139.1 13.1 17.6 bis(4-(Dimethylamino)pyridinium) terephthalate (GUKWAL)
159 (JSmol) -152.1 -133.0 10.6 10.6 Adenosine (ADENOS11)
160 (JSmol) 9.8 44.0 8.7 11.2 m-Diaminobenzene (REDDEJ)
161 (JSmol) -245.7 -250.0 -230.0 16.9 16.1 alpha-Ketoglutaric acid (COTPAC)
162 (JSmol) -243.1 -232.0 6.6 11.4 Cellulose 1 alpha (ja037055wsi20030711 112804)
163 (JSmol) -236.0 -230.0 14.9 10.5 Cellulose 1 beta (ja0257319 s1)
164 (JSmol) -239.6 -242.4 10.4 16.9 alpha-Chitin (SUSGIW)
165 (JSmol) -240.7 -239.9 19.1 24.3 Alpha-Chitin
166 (JSmol) -139.7 -106.3 12.4 19.1 Cinnamic acid 3-nitrobenzamide (OPUSOI)
167 (JSmol) -192.4 -151.1 11.7 13.7 Aspirin carbamazepine (TAZRAO)
168 (JSmol) -70.4 -55.1 12.8 12.1 X (HAMTIZ01)
169 (JSmol) -347.7 -318.2 16.3 46.7 Oxalic acid dihydrate (OXACDH26)
170 (JSmol) -317.0 -298.4 20.6 29.3 alpha-Lactose monohydrate (LACTOS10)
171 (JSmol) -302.5 -316.9 -301.9 24.9 31.6 beta-D-Fructose (FRUCTO11)
172 (JSmol) -312.6 -296.5 18.4 39.1 beta-D-Galactose (BDGLOS01)
173 (JSmol) -303.8 -319.2 -300.7 10.1 21.5 Glucose (GLUCSA)
174 (JSmol) -304.1 -276.9 13.2 13.7 XXI form 3 Gallic acid monohydrate
175 (JSmol) -313.6 -277.0 22.0 21.4 XXI form 4 Gallic acid monohydrate
176 (JSmol) -227.9 -192.8 -183.9 5.4 11.4 Pyromellitic dianhydride (PYMDAN)
177 (JSmol) -175.6 -151.4 5.3 11.3 Naphthalene pyromellitic dianhydride (NAPYMA12)
178 (JSmol) -549.4 -483.7 99.0 23.4 1,2,3-tris(trans-9-Octadecenoyl)glycerol (WISRAR)
179 (JSmol) -279.8 -249.7 20.6 31.4 Nitric acid trihydrate (HNO3 (H2O)3) (ICSD 1902)
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)
210 (JSmol) -136.6 -123.2 18.6 14.4 p-Fluorobenzoic acid (PFBZAD01)
211 (JSmol) -167.3 -149.9 13.0 20.7 (S)-2,2,2-Trifluoro-1-(9-anthryl)ethanol (SOCLIF)
212 (JSmol) -162.9 0.0 14.3 21.3 4,4'-Bis(perfluorostyryl)stilbene (QERWUF)
213 (JSmol) -250.8 -238.4 4.4 24.0 Hexafluorobenzene (HFBENZ02)
214 (JSmol) -239.6 -217.9 22.2 23.9 N,N-Dimethylaniline hexafluorobenzene (DMAFBZ01)
215 (JSmol) -20.9 -27.3 37.8 30.6 Tetramethyldiphosphane (KAKGEI)
216 (JSmol) 2.6 0.0 17.0 18.0 1,8-bis(tris(Dimethylamino)phosphoranylideneamino)naphthalene
217 (JSmol) -61.5 -84.3 13.8 19.0 Tetramethyl-tetra-aza-diphosphabicyclooctane-3,7-dione (BAMWUH)
218 (JSmol) -371.7 -362.5 26.9 35.6 N(Me)4H2PO4 H2O (FIJHEL)
219 (JSmol) -415.7 -398.9 21.4 24.2 DL-2-Amino-4-phosphonobutyric acid monohydrate (CAXDIO01)
220 (JSmol) -507.5 -493.3 2.4 13.9 Phosphatidylcholine (LYPCHL)
221 (JSmol) -520.5 -474.5 11.0 23.0 Adenosine-3'-phosphate dihydrate (ADPOSD)
222 (JSmol) -352.8 -344.1 18.8 15.3 tetrakis(Trifluoromethyl)diphosphane (HIRCEQ)
223 (JSmol) -913.9 -856.4 6.5 10.1 tris(Hydroxymethyl)-methylammonium adenosine-5'-diphosphate dihydrate (HMADPH)
224 (JSmol) -1019.7 -947.8 14.9 17.0 Nicotinamide adenine dinucleotide tetrahydrate (CEVYEH11)
225 (JSmol) -27.6 -41.2 21.8 18.0 4-Methyl-triphosphatricycloheptane (FATYUU)
226 (JSmol) -50.7 -67.6 35.1 24.8 Tetraphosphabicyclooctane (XEYZEG)
227 (JSmol) -0.1 9.4 9.2 21.3 II (GUFJOG)
228 (JSmol) -138.0 -137.6 -126.9 18.0 26.7 Methionine (LMETON02)
229 (JSmol) -66.8 -40.1 14.9 13.0 VI (UJIRIO01)
230 (JSmol) 41.0 56.4 9.2 18.0 ROY (QAXMEH)
231 (JSmol) 39.0 58.1 9.4 11.6 ROY (QAXMEH01)
232 (JSmol) 40.5 59.0 11.5 10.1 ROY (QAXMEH02)
233 (JSmol) 41.8 57.3 11.8 14.9 ROY (QAXMEH03)
234 (JSmol) 40.3 54.8 10.4 18.6 ROY (QAXMEH04)
235 (JSmol) 42.1 58.2 10.6 11.8 ROY (QAXMEH05)
236 (JSmol) 39.1 58.4 12.5 16.6 ROY (QAXMEH12)
237 (JSmol) -184.3 -169.7 10.4 19.7 Taurine (TAURIN05)
238 (JSmol) -123.5 -101.1 10.3 16.2 Piroxicam (BIYSEH06)
239 (JSmol) -127.1 -87.6 11.6 25.2 5H-dibenz(b,f)azepine-5-carboxamide saccharin solvate (UNEZAO)
240 (JSmol) -240.3 -185.7 5.9 13.6 1-Dimethylamino-8-dimethylammonionaphthalene saccharin dihydrate (AJOHUC)
241 (JSmol) -297.5 -266.8 5.4 6.6 Berberine sulfate (CISREB)
242 (JSmol) -431.2 -412.1 5.1 13.3 18-Crown-6 aminosulfuric acid clathrate (SOVJOC)
243 (JSmol) -37.8 -62.8 9.8 9.7 Tetramethyl diphosphine disulfide (TMDPDS)
244 (JSmol) -464.5 -437.1 15.1 24.7 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
245 (JSmol) -18.3 0.2 8.6 6.8 Tetrathiafulvalenium 1 4 9 10-anthracenetetronide (YEVXIG)
246 (JSmol) -264.1 -249.6 -237.9 10.1 14.2 Cystine (LCYSTI10)
247 (JSmol) -125.2 -96.9 10.9 18.9 XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
248 (JSmol) 47.0 59.2 16.7 12.6 XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
249 (JSmol) -37.0 -44.4 -109.4 27.5 18.6 Phosphorus sulfide (P4S3) (ICSD 417154)
250 (JSmol) -64.5 -109.2 40.3 17.0 Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
251 (JSmol) -708.5 -587.6 11.4 13.6 tetrakis(Piroxicam) fumaric acid clathrate (DIKDIL)
252 (JSmol) -2426.7 -2110.4 4.3 10.0 Oxytocin 1XY10001
253 (JSmol) -13.7 2.5 18.1 14.2 p-Chloroaniline (CLANIC05)
254 (JSmol) -47.1 -66.6 -42.2 22.6 16.0 Hydrazinium chloride (N2H5Cl) (ICSD 65334)
255 (JSmol) -167.9 -175.8 4.4 54.2 Hydrogen chloride dihydrate (ICSD 15353)
256 (JSmol) -105.5 -86.0 10.5 14.8 p-Chlorobenzoic acid (CLBZAP03)
257 (JSmol) -89.5 -81.0 12.4 8.7 N-Chlorosuccinimide (CSUCIM)
258 (JSmol) -162.4 -154.4 25.3 27.2 Acetylcholine (ACHOLC01)
259 (JSmol) -143.6 -125.3 11.2 19.8 Tryptophan (TRYPTC)
260 (JSmol) -82.9 -71.3 15.0 17.3 1 4 dioxocine 6-carboxylic acid chloride (CUWWIA)
261 (JSmol) -54.9 -62.9 14.1 7.1 Ammonium perchlorate (NH4ClO4) (ICSD 40382)
262 (JSmol) -362.1 -323.5 12.5 16.1 L-Lysine monohydrochloride dihydrate (LYSCLH)
263 (JSmol) -126.2 -111.3 25.2 53.1 Oxonium perchlorate (H3O(+) ClO4(-)) (ICSD 23866)
264 (JSmol) -468.5 -431.8 38.3 56.4 Hydrogen chloride hexahydrate (H9O4(+) Cl(-) 2(H2O)) (ICSD 2235)
265 (JSmol) -281.4 -244.6 20.6 34.8 Perchloric acid trihydrate (HClO4 (H2O)3) (ICSD 27248)
266 (JSmol) -173.0 -167.2 29.1 27.9 Tetramethylphosphonium chloride monohydrate (MIYHEH)
267 (JSmol) -84.6 -69.2 11.2 15.4 XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
268 (JSmol) -352.2 -284.8 18.9 22.7 Methylene blue (MAPAZT10)
269 (JSmol) -8.3 -1.2 22.9 36.1 Chlorine (Cl2) (ICSD 24653)
270 (JSmol) 3.6 31.6 22.0 10.7 o-Tetrachlorodicyanobenzene (BAWMUH01)
271 (JSmol) -31.3 -1.5 15.0 14.7 XVII 1,2-Dichloro-4,5-dinitrobenzene
272 (JSmol) -17.2 -2.5 12.3 35.8 Sulfur dichloride (SCl2) (ICSD 38351)
273 (JSmol) -96.1 -75.6 29.1 26.2 Phosphorus trichloride (PCl3)
274 (JSmol) -106.0 -110.0 -89.1 32.3 21.9 Phosphorus pentachloride (PCl5)
275 (JSmol) -247.2 -184.8 37.2 15.4 2,4,4,6,6-Pentachloro-2-(piperidyl)cyclotriphosphazene (POTKEO)
276 (JSmol) -33.9 -63.8 -12.5 11.8 23.4 Hexachlorobenzene (HCLBNZ13)
277 (JSmol) -553.9 -442.6 30.8 7.8 Tetrachlorophthalic acid hemihydrate (TCLPHA)
278 (JSmol) -64.7 -67.3 -86.4 22.2 41.7 Ammonium bromide (NH4Br) (ICSD 43300)
279 (JSmol) -141.8 -165.0 2.7 44.0 Hydrogen bromide dihydrate (HBr (H2O)2) (ICSD 34105)
280 (JSmol) -90.6 -89.7 -77.6 10.0 25.3 p-Bromobenzoic acid (BRBZAP01)
281 (JSmol) -151.7 -111.6 24.5 27.7 L-Argininium bromate (JAXFOE)
282 (JSmol) -248.5 -233.2 9.2 8.1 Munchnone (BFAXZO)
283 (JSmol) -86.6 -81.6 15.6 19.6 V (BOQWIN)
284 (JSmol) 0.0 -6.5 -28.8 16.5 47.5 Bromine (Br2) (ICSD 24019)
285 (JSmol) -218.3 -198.3 7.9 16.9 bis(Guanidinium) eosinate trihydrate (BOJFEM)
286 (JSmol) -53.0 -37.6 16.0 18.1 XIII 1,3-dibromo-2-chloro-5-fluorobenzene
287 (JSmol) 13.8 1.0 -30.7 18.3 16.8 246-Tribromoaniline (BRANIL)
288 (JSmol) -109.6 -125.9 -115.4 13.9 25.7 Phosphoric tribromide (POBr3) (ICSD 1100034)
289 (JSmol) -64.5 -86.0 -117.5 30.9 24.4 Phosphorus(v) pentabromide (PBr5) (ICSD 22140)
290 (JSmol) 6.6 12.0 9.9 19.9 Hexabromobenzene (HBRBEN02)
291 (JSmol) -75.3 -77.4 -66.8 14.7 -0.0 p-Iodobenzoic acid (BENMOW04)
292 (JSmol) -55.0 -57.6 -188.0 19.4 58.5 Hydrogen iodate (HIO3) (ICSD 66643)
293 (JSmol) -603.1 -545.4 2.9 5.8 Cucurbit(6)uril p-phenylenediammonium clathrate bis(iodide) decahydrate (JEVZAM)
294 (JSmol) 0.4 -28.8 24.8 16.9 1,2-bis(Iodo)-1,2-diphospha-acenaphthene (GUTJOU)
295 (JSmol) -53.2 -87.2 17.8 22.9 2-Iodo-1,3-di-t-butyl-1,3,2-diazaphospholene (CORGAS)
296 (JSmol) -86.6 -133.8 20.6 20.6 4-Iodo-tetramethyl-tetra-aza-phosphaspiroheptane-2,6-dione (SAKMUM)
297 (JSmol) 0.0 -0.3 -35.4 30.3 44.5 Iodine (I2)
298 (JSmol) 18.0 -3.0 14.6 18.0 IX (XATMIP)
299 (JSmol) -51.4 -206.1 15.1 29.7 2,8-dioxo-4,6-diphenyl-4-diioda-3,5,7-trioxanonane (AHORIZ)
300 (JSmol) -150.2 -289.6 12.9 19.9 4,6-diphenyl-4l3,6l3-diioda-3,5,7-trioxa-2,8-dithianonane 2,2,8,8-tetraoxide (BACCUF)
301 (JSmol) 43.3 33.4 20.0 12.1 29.9 Iodoform (CHI3) (IODOFO)
302 (JSmol) -39.0 -80.4 34.8 38.5 Ammonium triiodide (NH4I3) (ICSD 2110220)
303 (JSmol) 30.7 -54.4 28.3 34.6 Nitrogen iodide ammonia (N2H3I3) (ICSD 27416)
304 (JSmol) -329.5 -627.3 20.7 41.8 a,e-Diaminocapronic acid iodic acid (HIRMOK)
305 (JSmol) -10.9 -28.2 -118.4 9.5 45.6 Phosphorus(iii) triiodide (PI3) (ICSD 311)
306 (JSmol) -25.8 -177.4 41.9 41.5 1,3-di-t-butyl-2,4,5-triiodo-2,4,5-triphosphabicyclopentane iodine (BOCROB)
307 (JSmol) 54.2 40.0 33.3 30.3 Carbon tetraiodide (ZZZKDW01)
308 (JSmol) -17.7 -136.9 20.6 33.3 Methyltri-iodophosphonium iodide (HEDGIG)
309 (JSmol) -150.6 -411.5 10.3 29.7 (Oxybis((phenyliodanediyl)oxysulfonyloxy))bis(hydroxy(phenyl)iodane) (AHOREV)
310 (JSmol) -173.9 -276.4 19.4 24.4 Tri-isopropyl-iodo-phosphonium iodide dichloromethane solvate (DOQVEK)
311 (JSmol) 97.2 80.2 13.6 20.1 Hexaiodobenzene (HIBENZ11)