(All solids - Periodic Table - Home - Accuracy - Manual)
| No. |
Co-Crystal |
|
Precursors |
PM7 ΔHf |
PM7 ΔHf |
PM7 Energy of Cocrystal |
|
PM6-D3H4 |
PM6-D3H4 |
PM6-D3H4 Energy of Cocrystal |
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| 1 | Nevirapine-glutaric acid | A-Jmol | B-Jmol | -215.6 | -221.4 | 5.8 | -205.4 | -219.2 | 13.8 | |||||||||
| 2 | 5-Nitrouracil dioxane | A-Jmol | B-Jmol | -318.6 | -331.0 | 12.4 | -324.0 | -334.6 | 10.6 | |||||||||
| 3 | 5-Nitrouracil piperazine | A-Jmol | B-Jmol | -128.7 | -137.1 | 8.5 | -120.6 | -127.9 | 7.3 | |||||||||
| 4 | tris(4,4'-Biphenol) bis(2-aminopyridine) (KEXBAR) | A-Jmol | B-Jmol | -234.2 | -251.1 | 16.9 | -218.1 | -224.8 | 6.7 | |||||||||
| 5 | Aceclofenac hemikis(bipyridine) hydrate | A-Jmol | B-Jmol | -521.1 | -530.8 | 9.7 | -465.7 | -471.7 | 6.0 | |||||||||
| 6 | Malonic acid bis(isonicotinamide) (ULAWEJ) | A-Jmol | B-Jmol | -290.9 | -299.7 | 8.8 | -286.6 | -292.5 | 6.0 | |||||||||
| 7 | Nevirapine 1,4-dioxane | A-Jmol | B-Jmol | -122.4 | -127.3 | 4.9 | -125.9 | -129.8 | 4.0 | |||||||||
| 8 | Nevirapine hemikis(salicylic acid) | A-Jmol | B-Jmol | -116.9 | -118.5 | 1.6 | -109.9 | -112.9 | 3.0 | |||||||||
| 9 | Aspirin carbamazepine (TAZRAO) | A-Jmol | B-Jmol | -195.6 | -197.8 | 2.1 | -189.0 | -191.7 | 2.7 | |||||||||
| 10 | Nevirapine hemikis(saccharin) | A-Jmol | B-Jmol | -91.4 | -89.5 | -1.9 | -83.6 | -86.0 | 2.4 | |||||||||
| 11 | Carbamazepine Saccharin | A-Jmol | B-Jmol | -124.8 | -129.3 | 4.6 | -124.5 | -126.7 | 2.2 | |||||||||
| 12 | 2-Hydroxybenzamide 4-acetoamidobenzoic acid | A-Jmol | B-Jmol | -258.2 | -260.3 | 2.1 | -250.6 | -251.9 | 1.3 | |||||||||
| 13 | Indomethacin nicotinamide | A-Jmol | B-Jmol | -213.0 | -216.0 | 3.1 | -195.9 | -197.1 | 1.2 | |||||||||
| 14 | 4,4'-Bipyridyl-racemic tartaric acid | A-Jmol | B-Jmol | -270.7 | -274.9 | 4.2 | -271.0 | -271.9 | 0.9 | |||||||||
| 15 | Succinic acid bis(urea) (VEJXAJ) | A-Jmol | B-Jmol | -409.7 | -411.8 | 2.0 | -380.1 | -380.9 | 0.9 | |||||||||
| 16 | Nevirapine hemihydrate | A-Jmol | B-Jmol | -43.1 | -52.1 | 9.1 | -34.9 | -35.1 | 0.2 | |||||||||
| 17 | Nevirapine rac-tartaric acid | A-Jmol | B-Jmol | -298.7 | -302.0 | 3.3 | -299.2 | -299.2 | 0.0 | |||||||||
| 18 | Carbamazepine isonicotinamide (LOFKIB01) | A-Jmol | B-Jmol | -53.8 | -54.7 | 0.9 | -47.0 | -46.9 | -0.1 | |||||||||
| 19 | Isonicotinamide 3-hydroxybenzoic acid (LUNMEM) | A-Jmol | B-Jmol | -186.2 | -183.8 | -2.4 | -178.9 | -178.3 | -0.6 | |||||||||
| 20 | 4-Aminobenzoic acid 4-nitroaniline (RILJEB) | A-Jmol | B-Jmol | -127.6 | -122.1 | -5.6 | -119.2 | -118.2 | -0.9 | |||||||||
| 21 | 5-Nitrouracil monohydrate | A-Jmol | B-Jmol | -196.8 | -197.3 | 0.5 | -185.2 | -184.2 | -1.1 | |||||||||
| 22 | bis(Pyridine) fumaric acid (GUKWOZ) | A-Jmol | B-Jmol | -158.3 | -160.7 | 2.5 | -157.2 | -155.3 | -1.9 | |||||||||
| 23 | Fluoxetine hydrochloride benzoic acid | A-Jmol | B-Jmol | -336.0 | -338.2 | 2.3 | -330.9 | -328.9 | -2.0 | |||||||||
| 24 | 5-Nitrouracil triphenylguanidinium | SALT | A-Jmol | B-Jmol | -67.0 | -70.6 | 3.6 | -68.3 | -65.4 | -2.9 | ||||||||
| 25 | Theophylline isonicotinamide | A-Jmol | B-Jmol | -123.7 | -120.9 | -2.8 | -108.0 | -104.3 | -3.7 | |||||||||
| 26 | 4-Hydroxybenzoic acid isonicotinamide (VAKTOR) | A-Jmol | B-Jmol | -188.6 | -186.8 | -1.7 | -186.0 | -181.3 | -4.7 | |||||||||
| 27 | Theophylline urea | A-Jmol | B-Jmol | -157.9 | -171.3 | 13.5 | -149.6 | -144.5 | -5.1 | |||||||||
| 28 | Cyanuric acid-Melamine (QACSUI) | A-Jmol | B-Jmol | -212.0 | -212.4 | 0.4 | -172.5 | -167.0 | -5.5 | |||||||||
| 29 | Theophylline aspirin | A-Jmol | B-Jmol | -262.0 | -263.9 | 1.9 | -254.8 | -249.0 | -5.7 | |||||||||
| 30 | Aceclofenac cytosine | SALT | A-Jmol | B-Jmol | -267.1 | -269.0 | 1.9 | -251.8 | -245.9 | -5.9 | ||||||||
| 31 | Theophylline phthalic acid | A-Jmol | B-Jmol | -265.4 | -266.7 | 1.3 | -261.0 | -254.9 | -6.1 | |||||||||
| 32 | Fluoxetine hydrochloride fumaric acid | A-Jmol | B-Jmol | -684.8 | -691.0 | 6.2 | -679.8 | -673.6 | -6.1 | |||||||||
| 33 | Fluoxetine hydrochloride succinic acid | A-Jmol | B-Jmol | -716.3 | -723.5 | 7.1 | -712.7 | -706.5 | -6.3 | |||||||||
| 34 | Indomethacin saccharin | A-Jmol | B-Jmol | -291.1 | -288.4 | -2.7 | -285.8 | -279.3 | -6.6 | |||||||||
| 35 | Nevirapine-maleic acid | A-Jmol | B-Jmol | -178.0 | -173.2 | -4.8 | -179.9 | -172.0 | -7.9 | |||||||||
| 36 | Resorcinol bis(caprolactam) (QQQGHM01) | A-Jmol | B-Jmol | -265.5 | -260.7 | -4.8 | -251.6 | -243.4 | -8.2 | |||||||||
| 37 | 4-(Dimethylamino)pyridinium hydrogen phthalate (GUKVOY) | SALT | A-Jmol | B-Jmol | -178.4 | -180.9 | 2.5 | -173.9 | -165.5 | -8.4 | ||||||||
| 38 | Theophylline 4-aminobenzoic acid | A-Jmol | B-Jmol | -184.0 | -180.8 | -3.1 | -173.9 | -165.2 | -8.8 | |||||||||
| 39 | Cinnamic acid 3-nitrobenzamide (OPUSOI) | A-Jmol | B-Jmol | -143.3 | -139.8 | -3.5 | -142.6 | -133.4 | -9.2 | |||||||||
| 40 | Indomethacin L-proline | A-Jmol | B-Jmol | -380.8 | -377.8 | -3.0 | -377.2 | -367.7 | -9.5 | |||||||||
| 41 | Theophylline salicylic acid | A-Jmol | B-Jmol | -223.2 | -224.4 | 1.2 | -220.5 | -210.9 | -9.6 | |||||||||
| 42 | bis(Urea) oxalic acid (UROXAL01) | A-Jmol | B-Jmol | -389.6 | -380.1 | -9.5 | -355.1 | -343.1 | -12.1 | |||||||||
| 43 | Indomethacin Lidocaine | SALT | A-Jmol | B-Jmol | -425.8 | -420.7 | -5.1 | -392.4 | -378.7 | -13.8 | ||||||||
| 44 | 4,4'-Biphenol bis(caprolactam) (KEWZUI) | A-Jmol | B-Jmol | -259.0 | -248.4 | -10.7 | -244.7 | -230.3 | -14.4 | |||||||||
| 45 | 5-Nitrouracilate diphenylguanidinium dihydrate | SALT | A-Jmol | B-Jmol | -259.4 | -250.5 | -8.8 | -230.5 | -214.9 | -15.6 | ||||||||
| 46 | 4-(Dimethylamino)pyridinium hydrogen maleate (GUKVUE) | SALT | A-Jmol | B-Jmol | -184.7 | -178.3 | -6.5 | -181.3 | -165.5 | -15.9 | ||||||||
| 47 | bis(4-(Dimethylamino)pyridinium) terephthalate (GUKWAL) | SALT | A-Jmol | B-Jmol | -177.1 | -180.2 | 3.1 | -168.5 | -151.6 | -16.9 | ||||||||
| 48 | bis(4-(Dimethylamino)pyridinium) fumarate fumaric acid (GUKWIT) | SALT | A-Jmol | B-Jmol | -380.5 | -377.5 | -3.0 | -373.3 | -347.4 | -25.9 | ||||||||
| 49 | Sildenafil salicylate | SALT | A-Jmol | B-Jmol | -286.4 | -283.3 | -3.1 | -286.3 | -257.0 | -29.2 | ||||||||
| 50 | Oxalic acid dihydrate (OXACDH26) | A-Jmol | B-Jmol | -352.6 | -353.5 | 1.0 | -349.9 | -320.4 | -29.5 | |||||||||
| 51 | Sildenafil hydrogen fumarate trihydrate | SALT | A-Jmol | B-Jmol | -569.1 | -569.7 | 0.6 | -534.5 | -504.7 | -29.8 | ||||||||
| 52 | bis(Pyridinium) oxalate oxalic acid (DEFCUM) | SALT | A-Jmol | B-Jmol | -371.1 | -357.6 | -13.5 | -371.4 | -340.4 | -30.9 | ||||||||
| 53 | Indometacine caffeine | A-Jmol | B-Jmol | -249.7 | -211.1 | -38.6 | -229.3 | -197.2 | -32.1 | |||||||||
| 54 | Sildenafil citrate monohydrate | SALT | A-Jmol | B-Jmol | -591.9 | -593.4 | 1.5 | -589.0 | -553.9 | -35.1 | ||||||||
| 55 | Dipyridinium bis(hydrogen-oxalate) oxalic acid (DUVLUB) | SALT | A-Jmol | B-Jmol | -566.8 | -553.7 | -13.1 | -566.8 | -530.6 | -36.2 | ||||||||
| 56 | Aceclofenac hemikis(piperazine) | SALT | A-Jmol | B-Jmol | -444.6 | -432.2 | -12.5 | -441.5 | -392.6 | -48.9 | ||||||||
| 57 | Aceclofenac hemikis(piperazine) hydrate | SALT | A-Jmol | B-Jmol | -597.7 | -589.6 | -8.0 | -584.7 | -522.8 | -61.9 | ||||||||
| 58 | Sildenafil hemikis(oxalate) | SALT | A-Jmol | B-Jmol | -487.4 | -472.5 | -14.9 | -489.7 | -418.4 | -71.3 | ||||||||
| 59 | Sildenafil dioxane | SALT | A-Jmol | B-Jmol | -392.5 | -231.9 | -160.5 | -360.1 | -210.7 | -149.4 | ||||||||
All heats in Kcal/mol