Comparison of Structures of Organic Solids, set 3,
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: 9.04 kcal/mol, for 93 solids; geometries: 15.11 for 299 solids
PM6 HoF: 20.31 kcal/mol; geometries: 19.18
# 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) 0.2 29.0 2.2 9.9 Lithium acetylide (Li2C2) (ICSD 89535)
3 (JSmol) -30.4 -23.2 21.3 37.8 VII Propane (JAYDUI)
4 (JSmol) -43.6 -32.9 18.9 18.5 n-Pentane (PENTAN01)
5 (JSmol) -46.3 -37.8 22.9 23.2 Neopentane (ZZWGY01)
6 (JSmol) 15.2 21.0 7.5 10.5 Benzene (BENZEN)
7 (JSmol) -38.1 -29.6 16.6 15.1 Cyclohexane (CYCHEX)
8 (JSmol) 18.8 20.1 35.9 4.6 1.2 Naphthalene (NAPHTA32)
9 (JSmol) -46.0 -42.2 -35.8 17.9 16.4 Adamantane (ADAMAN08)
10 (JSmol) 23.5 24.7 43.2 15.7 14.8 Biphenyl (BIPHEN04)
11 (JSmol) -38.8 -48.4 -28.2 20.1 21.9 Hexamethylbenzene (HMBENZ04)
12 (JSmol) 21.6 25.2 42.3 10.4 9.4 Fluorene (FLUREN02)
13 (JSmol) 30.0 34.1 52.8 11.5 44.5 Anthracene (ANTCEN14)
14 (JSmol) 26.2 29.3 48.3 14.4 17.9 Phenanthrene (PHENAN08)
15 (JSmol) 15.9 12.5 30.4 13.8 14.2 9,10-Dihydroanthracene (DITBOX)
16 (JSmol) 31.8 32.1 54.6 6.4 4.6 trans-Stilbene (TSTILB03)
17 (JSmol) -57.8 -49.7 -43.0 16.1 18.6 Diadamantane (CONGRS)
18 (JSmol) -88.9 -87.1 -68.0 14.4 14.5 Cyclotetradecane (CYTDEC)
19 (JSmol) 110.7 129.1 10.1 11.3 Azuleno-azulene (COLDEM)
20 (JSmol) 45.5 53.2 71.5 9.5 9.6 Fluoranthene (FLUANT02)
21 (JSmol) 29.9 33.0 56.2 6.6 5.2 Pyrene (PYRENE02)
22 (JSmol) 44.1 43.5 69.6 6.5 5.9 Benzo[c]phenanthrene (BZPHAN01)
23 (JSmol) 34.7 38.1 62.8 6.5 4.2 Chrysene (CRYSEN01)
24 (JSmol) 49.4 47.8 72.7 15.1 12.3 Tetracene (TETCEN01)
25 (JSmol) 35.9 38.7 63.7 12.0 11.6 Triphenylene (TRIPHE12)
26 (JSmol) 42.7 50.9 80.1 12.6 11.9 Dibenzanthracene (SANQII)
27 (JSmol) 47.5 92.8 9.2 7.4 Pentacene (PENCEN02)
28 (JSmol) 36.4 45.7 77.3 9.7 8.0 Coronene (CORONE)
29 (JSmol) 90.6 69.5 103.2 7.3 9.2 Dibenzo(g,p)chrysene (TEBNAP)
30 (JSmol) 71.9 103.9 9.9 8.6 Hexahelicene (HEXHEL)
31 (JSmol) 73.2 60.6 93.3 9.2 8.8 Anthracene photodimer (DPANTH03)
32 (JSmol) 756.6 804.7 3.0 7.4 Buckminsterfullerene (C60)
33 (JSmol) -42.9 -15.7 -23.8 30.7 17.3 Lithium amide (LiNH2) (ICSD 51679)
34 (JSmol) 3.7 8.4 25.3 24.9 XI Azetidine (XATMOV)
35 (JSmol) 18.1 28.7 9.6 9.2 Pyridine (PYRDNA03)
36 (JSmol) -11.9 3.2 13.5 20.2 m-Toluidine (FANDOO)
37 (JSmol) -5.1 7.9 15.1 18.1 N N'-(6 6'-dimethylbiphenyl-2 2'-diyl)bis(methylamine) (ENIWIH)
38 (JSmol) 9.5 23.2 13.7 14.5 m-Aminopyridine (AMIPYR)
39 (JSmol) 2.7 21.6 15.0 15.3 o-Aminopyridine (AMPYRD)
40 (JSmol) 3.1 19.0 15.9 15.4 p-Aminopyridine (AMPYRE)
41 (JSmol) -6.2 12.9 10.2 13.1 o-Diaminobenzene (BAGFIY)
42 (JSmol) -8.6 10.1 14.2 14.5 p-Diaminobenzene (PENDAM)
43 (JSmol) 7.9 22.9 19.9 18.5 4-Dimethylaminopyridine (BUKJOG10)
44 (JSmol) 23.6 45.0 16.4 15.9 1,2-bis(4-Pyridyl)ethane (ZEXKIW)
45 (JSmol) -3.4 19.2 14.3 14.6 2-Amino-4-methylpyrimidine (XAQNUZ)
46 (JSmol) -15.8 -19.8 23.9 11.0 17.5 Melamine (MELAMI07)
47 (JSmol) -26.6 -19.9 17.1 30.4 XII Acrolein
48 (JSmol) 20.1 20.0 10.7 9.1 I (XULDUD01)
49 (JSmol) -39.1 -26.7 10.2 17.0 Acetophenone (ACETPH)
50 (JSmol) 16.0 24.0 7.6 9.3 1,3-bis(2-Furyl)azulene (GUDKAS)
51 (JSmol) -76.3 -73.7 -66.3 8.7 10.1 Camphor (UGAHUF)
52 (JSmol) -161.3 -156.0 -139.5 6.8 8.9 Cholesterol (CHOEST20)
53 (JSmol) -39.7 -43.6 -33.7 4.6 12.2 2-Pyridone (PYRIDO04)
54 (JSmol) -51.7 -36.5 1.9 2.5 m-Aminophenol (MAMPOL02)
55 (JSmol) -46.8 -38.2 10.5 28.4 o-Aminophenol (AMPHOM02)
56 (JSmol) -54.5 -40.7 16.5 26.0 p-Aminophenol (AMPHOL01)
57 (JSmol) -78.7 -82.7 -75.7 8.2 19.5 Caprolactam (CAPLAC)
58 (JSmol) -42.0 -41.6 -27.5 14.1 16.0 NN-Dimethylbenzamide (ODOTOQ)
59 (JSmol) -81.1 -65.9 0.0 5.0 Urea (UREAXX13)
60 (JSmol) -79.5 -79.9 -65.8 22.8 27.0 N-Methylurea (MEUREA)
61 (JSmol) -74.6 -73.0 -62.0 7.7 16.1 (Z Z)-N N'-Dimethylurea (NIJHUJ)
62 (JSmol) -75.3 -78.2 -62.6 18.1 19.3 NN-Dimethylurea (WIFKEB)
63 (JSmol) -66.5 -56.4 21.3 36.3 Tetramethylurea (TIDBIR)
64 (JSmol) 27.4 37.8 11.9 12.5 XVI 2-Diazo-3,5-cyclohexadiene-1-one
65 (JSmol) -41.0 -21.9 9.4 10.1 Isonicotinamide (EHOWIH)
66 (JSmol) -32.2 -42.5 -22.4 11.0 11.9 Nicotinamide (NICOAM01)
67 (JSmol) -44.4 -31.8 14.2 15.2 1,3-bis((Pyrid-2-ylamino)carbonyl)adamantane (RIZVOL)
68 (JSmol) -8.6 13.3 12.1 16.6 Carbamazepine (CBMZPN01)
69 (JSmol) -39.3 -22.8 10.8 14.0 8-Azaguanine hydrate (AZGUAN)
70 (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)
71 (JSmol) -44.0 -37.3 -9.8 12.6 15.4 Guanine
72 (JSmol) -23.1 1.9 12.3 12.8 9-(2-Hydroxyethyl)adenine (FABFUJ)
73 (JSmol) -0.9 22.2 10.0 15.2 8-Azaguanine (AZGUAN01)
74 (JSmol) -89.0 -86.7 3.0 9.3 Carbon dioxide (CO2) (ICSD 16428)
75 (JSmol) -111.2 -106.5 24.1 28.0 Acetylacetone (LIWPIQ01)
76 (JSmol) -88.6 -94.4 -79.2 12.8 12.7 Resorcinol (RESORA03)
77 (JSmol) -92.0 -88.9 -74.6 13.3 17.9 Benzoic acid (BENZAC02)
78 (JSmol) -99.6 -100.7 -85.7 15.3 20.1 2-Methylbenzoic acid (OTOLIC02)
79 (JSmol) -70.3 -59.9 9.6 14.5 o-Dimethoxybenzene (TUKGEL)
80 (JSmol) -77.8 -79.8 -63.1 13.3 19.4 Cinnamic acid (CINMAC06)
81 (JSmol) -63.5 -45.3 11.8 20.8 Phenylmalondialdehyde (PROLON)
82 (JSmol) -66.2 -52.8 11.7 11.9 Phenolphthalein (NIMDAO)
83 (JSmol) -80.6 -55.9 14.7 11.9 4,4'-Biphenol (DOHDPH02)
84 (JSmol) -207.5 -188.1 5.2 6.5 Cholesteryl acetate (CHOLAD04)
85 (JSmol) -126.3 -133.6 -122.9 11.9 16.2 alpha Glycine
86 (JSmol) -126.3 -133.5 -121.8 8.3 10.5 beta Glycine
87 (JSmol) -126.3 -130.9 -120.8 6.9 7.9 gamma Glycine
88 (JSmol) -130.8 -139.2 -131.6 16.7 22.7 beta-Alanine (BALNIN01)
89 (JSmol) -134.0 -138.9 -132.0 4.3 10.0 L-Alanine
90 (JSmol) -145.3 -133.4 19.7 21.1 Lysine acetate (CETSOJ)
91 (JSmol) -73.9 -63.9 14.9 40.0 XIX 1,8-Naphthyridinium fumarate
92 (JSmol) -155.4 -145.2 13.8 27.1 epsilon-Amino-n-caproic acid (AMCAPR10)
93 (JSmol) -152.3 -154.8 -142.7 20.6 23.5 Leucine (LEUCIN02)
94 (JSmol) -98.0 -98.6 -82.4 7.1 8.5 4-Aminobenzoic acid (AMBNAC04)
95 (JSmol) -95.9 -101.8 -86.0 5.3 17.4 o-Amino benzoic acid (AMBACO07)
96 (JSmol) -45.0 -27.0 12.5 22.1 Salicylaldoxime (SALOXM)
97 (JSmol) -127.3 -105.0 23.1 19.6 Ammonium benzoate (YABFEO)
98 (JSmol) -115.4 -99.0 10.3 13.0 4-Aminophenylacetic acid (FONGUL)
99 (JSmol) -127.6 -120.1 15.0 20.2 IV (BOQQUT01)
100 (JSmol) -107.0 -96.0 13.1 19.9 VIII Hydantoin (PAHYON01)
101 (JSmol) -101.4 -107.1 -95.2 12.1 14.3 Uracil (URACIL)
102 (JSmol) -110.6 -116.5 -100.8 16.8 23.1 Thymine (THYMIN01)
103 (JSmol) -10.9 -17.6 -4.3 11.9 18.1 4-Nitroaniline (NANILI22)
104 (JSmol) -16.7 -7.0 11.8 15.5 N N-2 6-Tetramethyl-4-nitroaniline (FOCVOI)
105 (JSmol) -82.8 -71.0 14.5 17.4 4,5-bis(Dimethylamino)-1,8-dihydroxynaphthalene (RISBIE)
106 (JSmol) -98.7 -49.9 11.2 13.1 Hydroquinone bis(aniline) (HIBFUT)
107 (JSmol) -132.5 -103.2 5.1 13.0 Cytosine (CYTOSM03)
108 (JSmol) -101.5 -67.9 14.2 16.8 XV 2-amino-4-methylpyrimidine and 2-methylbenzoic acid
109 (JSmol) -47.8 -8.0 13.1 12.8 Carbamazepine isonicotinamide (LOFKIB01)
110 (JSmol) -290.6 -293.8 -274.9 1.6 18.2 Zabuyelite Li2CO3
111 (JSmol) -161.6 -169.0 -157.7 15.5 21.9 Lactic Acid (YILLAG)
112 (JSmol) -173.5 -160.1 13.3 20.5 Glycerol (GLCROL)
113 (JSmol) -112.4 -98.8 -94.9 11.7 19.6 Maleic anhydride (MLEICA01)
114 (JSmol) -139.7 -150.7 -131.0 15.1 13.1 Phloroglucinol (PHGLOL)
115 (JSmol) -141.1 -140.6 -123.2 13.0 15.9 m-Hydroxybenzoic acid (BIDLOP)
116 (JSmol) -141.1 -141.4 -123.0 14.6 13.4 m-Hydroxybenzoic acid (BIDLOP01)
117 (JSmol) -142.7 -126.0 12.5 17.8 p-Hydroxybenzoic acid (JOZZIH)
118 (JSmol) -109.4 -91.2 13.2 22.2 Benzoylacrylic crystal structure
119 (JSmol) -133.5 -126.8 14.3 19.6 3-Hydroxy-10,10-dimethyl-11-oxatricyclododeca-4,6-dien-8-one (LIGHIV)
120 (JSmol) -151.1 -131.0 15.4 25.5 4-(2,4-diisopropylphenyl)-4-oxo-2-butenoic acid
121 (JSmol) -203.0 -215.0 -193.4 18.2 21.1 NH4HCO3
122 (JSmol) -163.9 -172.2 -150.9 19.3 19.3 Tyrosine (LTYROS10)
123 (JSmol) -178.3 -157.7 17.7 19.5 Tetramethylammonium benzoate monohydrate (ISIHIB)
124 (JSmol) -87.4 -103.5 -88.9 11.8 19.9 Ammonium nitrate (NH4NO3)
125 (JSmol) -56.6 -39.6 12.9 14.2 3-Nitrobenzamide (JACYOB)
126 (JSmol) -146.1 -126.5 20.6 25.5 m-Cresol N,N,N',N'-tetraisopropyloxamide (DUGRIG)
127 (JSmol) -168.2 -166.9 -147.8 4.8 13.4 Cyanuric acid (CYURAC12)
128 (JSmol) -21.1 -1.6 10.3 14.6 s-Trinitrobenzene-s-triaminobenzene (NIBZAM)
129 (JSmol) -157.3 -138.0 11.9 14.2 5-Formato uracil (POWBAF)
130 (JSmol) -116.6 -101.6 12.8 15.3 2-(2-(3-Carboxypyridyl))-4-isopropyl-4-methyl-5-oxo-imidazole (JAZCOC01)
131 (JSmol) -147.9 -144.6 -127.2 9.8 15.3 Uric acid (URICAC)
132 (JSmol) -194.2 -130.9 6.2 10.3 Cyanuric acid-Melamine (QACSUI)
133 (JSmol) -198.1 -194.7 -175.8 17.7 16.5 Oxalic acid (OXALAC06)
134 (JSmol) -314.7 -293.2 13.2 21.1 Lithium acetate (Li(CH3COO) 2(H2O))
135 (JSmol) -214.2 -203.5 12.1 33.0 Malonic acid (MALNAC02)
136 (JSmol) -193.6 -192.5 -176.7 7.7 10.5 Fumaric acid (FUMAAC)
137 (JSmol) -189.0 -183.3 -171.6 11.1 16.1 Maleic acid (MALIAC13)
138 (JSmol) -225.0 -211.7 11.4 21.2 Succinic acid (SUCACB11)
139 (JSmol) -186.9 -186.0 -164.7 9.1 15.2 Phthalic acid (PHTHAC01)
140 (JSmol) -190.7 -169.5 15.4 27.8 Terephthalic acid (TEPHTH13)
141 (JSmol) -182.1 -165.3 13.1 18.2 Aspirin(I) ACSALA01
142 (JSmol) -182.5 -165.0 14.2 19.6 Aspirin(II) (ACSALA13)
143 (JSmol) -82.8 -73.6 12.2 18.2 6-(Pyran-4-one-2-yl)-1,4-dioxocine (CUWWEW)
144 (JSmol) -119.0 -98.7 12.2 20.0 1 4-Dimethoxyanthracene-9 10-dione (VICZAJ)
145 (JSmol) -119.6 -100.2 11.2 13.1 1 8-Bis(methoxy)anthraquinone (APUREI01)
146 (JSmol) -156.4 -123.8 15.4 18.0 Molecular anvil (RATPEH)
147 (JSmol) -232.6 -237.6 -224.1 11.3 18.8 Aspartic acid (LASPRT)
148 (JSmol) -178.2 -158.9 11.5 10.8 Dinicotinic acid (DINICA10)
149 (JSmol) -216.3 -181.8 8.7 13.4 Ammonium hydrogen benzoate (AMHBZO)
150 (JSmol) -181.5 -165.0 12.5 18.3 4-(Dimethylamino)pyridinium hydrogen maleate (GUKVUE)
151 (JSmol) -231.2 -225.8 15.3 24.4 1-diazonia-4-azabicyclo[2.2.2]octane glutarate (UNEFIC)
152 (JSmol) -186.8 -148.8 9.8 12.1 4-Hydroxybenzoic acid isonicotinamide (VAKTOR)
153 (JSmol) -182.9 -145.6 10.6 12.1 Isonicotinamide 3-hydroxybenzoic acid (LUNMEM)
154 (JSmol) -153.4 -124.8 10.8 23.9 bis(Pyridine) fumaric acid (GUKWOZ)
155 (JSmol) -175.2 -150.3 15.2 22.3 4-(Dimethylamino)pyridinium hydrogen phthalate (GUKVOY)
156 (JSmol) -254.4 -245.5 19.1 36.0 1,4-diazabicyclo[2.2.2]octane azelaic acid (UNEGEZ)
157 (JSmol) -262.2 -231.2 18.6 19.4 Resorcinol bis(caprolactam) (QQQGHM01)
158 (JSmol) -253.5 -207.7 14.3 16.6 4,4'-Biphenol bis(caprolactam) (KEWZUI)
159 (JSmol) -134.9 -114.6 4.6 12.2 Urea nitrate (UREANT02)
160 (JSmol) -235.6 -217.3 6.7 11.4 L-Histidinium acetate (POPGIK)
161 (JSmol) -123.0 -86.6 12.1 13.0 4-Aminobenzoic acid 4-nitroaniline (RILJEB)
162 (JSmol) -105.1 -92.9 14.3 16.9 Creatininium nitrate (FETNUO)
163 (JSmol) -210.3 -189.7 12.5 16.6 Uric acid monohydrate (GEJQAO)
164 (JSmol) -172.4 -155.0 10.6 14.6 bis(Caffeine) oxalic acid (GANXUP)
165 (JSmol) -173.7 -139.1 13.1 17.6 bis(4-(Dimethylamino)pyridinium) terephthalate (GUKWAL)
166 (JSmol) -152.1 -133.0 10.6 10.6 Adenosine (ADENOS11)
167 (JSmol) 9.8 44.0 8.7 11.2 m-Diaminobenzene (REDDEJ)
168 (JSmol) -245.7 -250.0 -230.0 16.9 16.1 alpha-Ketoglutaric acid (COTPAC)
169 (JSmol) -243.1 -232.0 6.6 11.4 Cellulose 1 alpha (ja037055wsi20030711 112804)
170 (JSmol) -236.0 -230.0 14.9 10.5 Cellulose 1 beta (ja0257319 s1)
171 (JSmol) -239.6 -242.4 10.4 16.9 alpha-Chitin (SUSGIW)
172 (JSmol) -240.7 -239.9 19.1 24.3 Alpha-Chitin
173 (JSmol) -139.7 -106.3 12.4 19.1 Cinnamic acid 3-nitrobenzamide (OPUSOI)
174 (JSmol) -192.4 -151.1 11.7 13.7 Aspirin carbamazepine (TAZRAO)
175 (JSmol) -70.4 -55.1 12.8 12.1 X (HAMTIZ01)
176 (JSmol) -347.7 -318.2 16.3 46.7 Oxalic acid dihydrate (OXACDH26)
177 (JSmol) -317.0 -298.4 20.6 29.3 alpha-Lactose monohydrate (LACTOS10)
178 (JSmol) -302.5 -316.9 -301.9 24.9 31.6 beta-D-Fructose (FRUCTO11)
179 (JSmol) -312.6 -296.5 18.4 39.1 beta-D-Galactose (BDGLOS01)
180 (JSmol) -303.8 -319.2 -300.7 10.1 21.5 Glucose (GLUCSA)
181 (JSmol) -304.1 -276.9 13.2 13.7 XXI form 3 Gallic acid monohydrate
182 (JSmol) -313.6 -277.0 22.0 21.4 XXI form 4 Gallic acid monohydrate
183 (JSmol) -227.9 -192.8 -183.9 5.4 11.4 Pyromellitic dianhydride (PYMDAN)
184 (JSmol) -175.6 -151.4 5.3 11.3 Naphthalene pyromellitic dianhydride (NAPYMA12)
185 (JSmol) -549.4 -483.7 99.0 23.4 1,2,3-tris(trans-9-Octadecenoyl)glycerol (WISRAR)
186 (JSmol) -279.8 -249.7 20.6 31.4 Nitric acid trihydrate (HNO3 (H2O)3) (ICSD 1902)
187 (JSmol) -106.2 -92.5 13.2 27.9 3,5-Dinitro-4-methylbenzoic acid (NOMBEA01)
188 (JSmol) -15.1 -12.7 -5.7 9.3 28.0 Trinitrotoluene (ZZZMUC01)
189 (JSmol) -383.0 -352.0 20.2 18.2 Lysine aspartate (LYSASP)
190 (JSmol) -403.3 -382.7 9.6 13.5 L-Lysine D-glutamate (JAVSII)
191 (JSmol) -96.9 -78.7 13.5 15.9 Bis(3,5-Dinitro-4-methylbenzoic acid) 1,2-bis(4-pyridyl)ethane (LAPTUS)
192 (JSmol) -371.4 -313.8 4.9 9.7 Bis(Urea) oxalic acid (UROXAL01)
193 (JSmol) -288.7 -252.0 12.1 20.0 Malonic acid bis(isonicotinamide) (ULAWEJ)
194 (JSmol) -229.0 -124.1 16.6 15.1 tris(4,4'-Biphenol) bis(2-aminopyridine) (KEXBAR)
195 (JSmol) 18.9 -0.5 -6.1 5.3 15.6 Cyclotrimethylene-trinitramine (RDX)
196 (JSmol) -305.2 -254.6 4.5 6.9 Caffeine monohydrate (CAFINE01)
197 (JSmol) -369.0 -371.0 -348.7 11.7 21.4 Citric acid (CITRAC10)
198 (JSmol) -359.0 -291.8 13.1 13.3 2-(4-pyridyl)malondialdehyde sesquihydrate (GIDLIP)
199 (JSmol) -52.1 -56.3 -43.7 9.5 8.6 Picric acid (PICRAC)
200 (JSmol) -489.6 -438.7 19.0 20.0 L-Lysyl-L-glutamic acid dihydrate (VEVGOS)
201 (JSmol) -434.5 -391.8 17.9 20.8 L-Histidinium L-aspartate monohydrate (LHLASP01)
202 (JSmol) -340.8 -299.1 15.6 18.1 1,3-bis((Pyrid-2-ylamino)carbonyl)adamantane a-ketoglutaric acid (RIZWUS)
203 (JSmol) -365.7 -326.7 14.0 20.5 Bis(Pyridinium) oxalate oxalic acid (DEFCUM)
204 (JSmol) -408.1 -353.2 14.2 14.5 3-Carboxyphenylammonium hydrogen 2,3-pyrazinedicarboxylate dihydrate (ZIKREQ)
205 (JSmol) -375.6 -332.5 14.0 18.7 bis(4-(Dimethylamino)pyridinium) fumarate fumaric acid (GUKWIT)
206 (JSmol) 9.8 5.7 16.7 7.0 22.7 2,4,6-Trinitro-N-methyl-N-nitroaniline (Tetryl) (MTNANL)
207 (JSmol) -458.4 -415.2 18.3 21.6 L-histidinium L-histidine hydrogen glutarate (ADAVUW)
208 (JSmol) -359.5 -354.3 8.4 16.0 Ammonium nitrate 18-crown-6 (QOBJAS)
209 (JSmol) -95.7 -107.4 14.9 15.0 Glycerol trinitrate (CORYIR)
210 (JSmol) -560.7 -530.5 19.2 21.1 beta-Cellobiose (CELLOB04)
211 (JSmol) -530.9 -557.1 -535.8 18.2 20.2 Sucrose (SUCROS01)
212 (JSmol) -480.0 -478.0 11.8 14.5 Aconitine (ACONTO10)
213 (JSmol) -640.0 -598.0 10.0 14.4 beta-Maltose monohydrate (MALTOS11)
214 (JSmol) -562.0 -506.7 13.1 15.2 Dipyridinium bis(hydrogen-oxalate) oxalic acid (DUVLUB)
215 (JSmol) -651.1 -668.6 95.1 10.4 Valinomycin (CACYEK10)
216 (JSmol) -537.2 -507.8 33.2 15.6 Rutin (KESFOD)
217 (JSmol) -1136.8 -1098.0 12.5 14.3 Tennis ball (ZIWSON)
218 (JSmol) 5.3 -12.9 2.4 37.1 13.3 Sodium acetylide (Na2C2) (ICSD 28066)
219 (JSmol) -21.7 -53.4 -52.7 36.0 10.0 Sodium cyanide (NaCN) (ICSD 77172)
220 (JSmol) -278.5 -288.9 11.2 18.0 Sodium Hydrogen Acetate
221 (JSmol) -375.5 -363.1 19.2 77.5 Sodium Acetate Trihydrate (NAACET06)
222 (JSmol) -320.6 -337.3 9.1 20.4 (15-Crown-5)-(nitrato-O,O')-sodium (JAKCUT)
223 (JSmol) -264.2 -302.7 16.0 39.9 Natrite (Na2CO3)
224 (JSmol) -323.2 -329.8 17.7 47.5 Thermonatrite (Na2CO3(H2O))
225 (JSmol) -301.3 -373.6 14.2 47.1 Natroxalate (Na2(C2O4))
226 (JSmol) -451.7 -518.9 15.0 51.1 Warfarin (EFIWIZ01)
227 (JSmol) -20.9 -27.3 37.8 30.6 Tetramethyldiphosphane (KAKGEI)
228 (JSmol) 2.6 0.0 17.0 18.0 1,8-bis(tris(Dimethylamino)phosphoranylideneamino)naphthalene
229 (JSmol) -61.5 -84.3 13.8 19.0 Tetramethyl-tetra-aza-diphosphabicyclooctane-3,7-dione (BAMWUH)
230 (JSmol) -296.6 -262.4 25.6 34.5 catena-Lithium phosphate (LiPO3) (ICSD 1121553)
231 (JSmol) -371.7 -362.5 26.9 35.6 N(Me)4H2PO4 H2O (FIJHEL)
232 (JSmol) -415.7 -398.9 21.4 24.2 DL-2-Amino-4-phosphonobutyric acid monohydrate (CAXDIO01)
233 (JSmol) -507.5 -493.3 2.4 13.9 Phosphatidylcholine (LYPCHL)
234 (JSmol) -520.5 -474.5 11.0 23.0 Adenosine-3'-phosphate dihydrate (ADPOSD)
235 (JSmol) -913.9 -856.4 6.5 10.1 tris(Hydroxymethyl)-methylammonium adenosine-5'-diphosphate dihydrate (HMADPH)
236 (JSmol) -1019.7 -947.8 14.9 17.0 Nicotinamide adenine dinucleotide tetrahydrate (CEVYEH11)
237 (JSmol) -27.6 -41.2 21.8 18.0 4-Methyl-triphosphatricycloheptane (FATYUU)
238 (JSmol) -806.6 -1131.3 34.0 63.5 Sodium trimetaphosphate (Na2HP3O9)
239 (JSmol) -1096.6 -1146.0 15.4 28.4 Disodium adenosine-triphosphate trihydrate (ADENTP)
240 (JSmol) -50.7 -67.6 35.1 24.8 Tetraphosphabicyclooctane (XEYZEG)
241 (JSmol) -0.1 9.4 9.2 21.3 II (GUFJOG)
242 (JSmol) -138.0 -137.6 -126.9 18.0 26.7 Methionine (LMETON02)
243 (JSmol) -66.8 -40.1 14.9 13.0 VI (UJIRIO01)
244 (JSmol) 41.0 56.4 9.2 18.0 ROY (QAXMEH)
245 (JSmol) 39.0 58.1 9.4 11.6 ROY (QAXMEH01)
246 (JSmol) 40.5 59.0 11.5 10.1 ROY (QAXMEH02)
247 (JSmol) 41.8 57.3 11.8 14.9 ROY (QAXMEH03)
248 (JSmol) 40.3 54.8 10.4 18.6 ROY (QAXMEH04)
249 (JSmol) 42.1 58.2 10.6 11.8 ROY (QAXMEH05)
250 (JSmol) 39.1 58.4 12.5 16.6 ROY (QAXMEH12)
251 (JSmol) -184.3 -169.7 10.4 19.7 Taurine (TAURIN05)
252 (JSmol) -261.3 -238.8 15.7 21.9 Lithium naphthalene sulfonate
253 (JSmol) -282.2 -294.3 -394.1 16.3 23.2 Ammonium sulfate (2(NH4)SO4)
254 (JSmol) -282.2 -312.1 -252.0 22.0 19.7 Mascagnite ((NH4)2SO4)
255 (JSmol) -123.5 -101.1 10.3 16.2 Piroxicam (BIYSEH06)
256 (JSmol) -127.1 -87.6 11.6 25.2 5H-dibenz(b,f)azepine-5-carboxamide saccharin solvate (UNEZAO)
257 (JSmol) -240.3 -185.7 5.9 13.6 1-Dimethylamino-8-dimethylammonionaphthalene saccharin dihydrate (AJOHUC)
258 (JSmol) -297.5 -266.8 5.4 6.6 Berberine sulfate (CISREB)
259 (JSmol) -431.2 -412.1 5.1 13.3 18-Crown-6 aminosulfuric acid clathrate (SOVJOC)
260 (JSmol) -281.4 -289.9 15.4 35.4 Sodium sulfite (Na2SO3) (ICSD 1400216)
261 (JSmol) -331.6 -331.6 -372.6 7.4 39.7 Thenardite (Na2SO4) (ICSD 2895)
262 (JSmol) -37.8 -62.8 9.8 9.7 Tetramethyl diphosphine disulfide (TMDPDS)
263 (JSmol) -18.3 0.2 8.6 6.8 Tetrathiafulvalenium 1 4 9 10-anthracenetetronide (YEVXIG)
264 (JSmol) -264.1 -249.6 -237.9 10.1 14.2 Cystine (LCYSTI10)
265 (JSmol) -125.2 -96.9 10.9 18.9 XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
266 (JSmol) 47.0 59.2 16.7 12.6 XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
267 (JSmol) -37.0 -44.4 -109.4 27.5 18.6 Phosphorus sulfide (P4S3) (ICSD 417154)
268 (JSmol) -64.5 -109.2 40.3 17.0 Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
269 (JSmol) -708.5 -587.6 11.4 13.6 tetrakis(Piroxicam) fumaric acid clathrate (DIKDIL)
270 (JSmol) -2426.7 -2110.4 4.3 10.0 Oxytocin 1XY10001
271 (JSmol) 14.2 -18.5 37.5 25.9 Potassium acetylide (K2C2) (ICSD 89528)
272 (JSmol) -24.9 -7.4 -73.4 23.9 16.7 Potassium cyanide (KCN) (ICSD 27350)
273 (JSmol) -162.4 -145.6 -159.0 16.1 5.3 Potassium formate (POTFRM)
274 (JSmol) -135.5 -180.8 21.0 37.7 catena-((mu-8-Rhodizonato)-di-potassium) (ZZZHDA01)
275 (JSmol) -282.1 -288.5 17.7 22.5 Potassium hydrogen acetate
276 (JSmol) -374.8 -347.3 -338.1 22.5 21.9 Potassium dihydrogenphosphate (KH2PO4) (ICSD 87895)
277 (JSmol) -777.8 -735.4 6.1 24.4 Potassium adenosine-5'-diphosphate dihydrate (KADPHD02)
278 (JSmol) -277.4 -264.3 -278.1 17.9 21.7 Mercallite (KHSO4)
279 (JSmol) -644.0 -653.9 7.4 10.8 Nonactin-potassium thiocyanate (NONKCS)
280 (JSmol) -275.1 -244.4 -320.6 11.1 19.6 Potassium carbonate (hexagonal) (K2CO3) (ICSD 1816694)
281 (JSmol) -275.1 -245.8 -316.7 18.4 17.5 Potassium carbonate (K2CO3) (ICSD 10191)
282 (JSmol) -275.1 -246.4 -315.8 9.4 12.3 Potassium carbonate (K2CO3) (ICSD 1816695)
283 (JSmol) -321.7 -286.0 -357.6 16.7 4.1 Potassium oxalate (QQQAZJ05)
284 (JSmol) -382.0 -390.6 23.3 36.3 catena-((mu-8-Croconato)-di-aqua-di-potassium) (XEYYUV)
285 (JSmol) -1367.2 -1379.4 13.7 30.8 Tetrapotassium tetrametaphosphate tetrahydrate (K4H8P4O16)
286 (JSmol) 12.3 14.3 59.3 49.9 Rubidium acetylide (Rb2C2) (ICSD 51529)
287 (JSmol) -154.8 -134.6 52.3 58.8 Rubidium oxalate (Rb2C2O4) (ICSD 1003511)
288 (JSmol) -176.7 -136.4 35.1 48.9 Rubidium formate (RbHCO2) (ICSD 172203)
289 (JSmol) -316.2 -278.6 22.6 20.8 (Diphenylmethanide)-(18-crown-6)-rubidium (UNIJIK)
290 (JSmol) -422.8 -394.3 18.0 25.2 (Cyclopentadienyl)-(18-crown-6)-rubidium dimethoxyethane solvate (QEXTIW)
291 (JSmol) -271.5 -248.9 -228.8 47.5 51.4 Rubidium carbonate (Rb2CO3) (ICSD 414122)
292 (JSmol) -394.6 -335.9 29.0 52.2 Dirubidium oxalate hydrate (Rb2C2O4 H2O) (ICSD 240494)
293 (JSmol) -84.6 -72.9 49.7 42.9 Rubidium sulfide (Rb2S) (ICSD 1009010)
294 (JSmol) -309.4 -280.5 47.6 57.3 Rubidium sulfate (Rb2SO4) (ICSD 203159)
295 (JSmol) -477.3 -387.0 50.7 54.6 Rubidium phosphate (Rb3PO4) (ICSD 161677)
296 (JSmol) -0.0 -12.5 22.4 18.6 Cesium hydrogen acetylide (CsHC2) (ICSD 107491)
297 (JSmol) -230.9 -215.4 -254.7 23.1 49.0 Cesium hydrogen carbonate (CsHCO3) (ICSD 300259)
298 (JSmol) -1125.0 -1105.2 5.6 9.0 Picrato-valinomycin-cesium (DOWDAU)
299 (JSmol) -272.4 -255.7 -351.8 22.0 16.1 Cesium carbonate (Cs2CO3) (ICSD 14156)