diff --git a/physical_property/logD/analysis/logD_submission_collection.csv b/physical_property/logD/analysis/logD_submission_collection.csv index 0de8371e..dd9520a1 100644 --- a/physical_property/logD/analysis/logD_submission_collection.csv +++ b/physical_property/logD/analysis/logD_submission_collection.csv @@ -1,133 +1,133 @@ -,logP method_name,pKa method_name,logP file name,pKa file name,logP category,pKa category,Molecule ID,logD7.4 (calc),logD SEM (calc),logD model uncertainty,logD7.4 (exp),logD7.4 SEM (exp),ΔlogD7.4 error (calc-exp) -0,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM25,-0.38,0.18,2.3999880195383225,-0.09,0.01,-0.29000000000000004 -1,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM26,-3.45,0.11,2.3999886092463867,-0.87,0.06,-2.58 -2,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM27,-0.52,0.13,2.3979742881675223,1.56,0.11,-2.08 -3,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM28,1.85,0.13,1.5,1.18,0.08,0.6700000000000002 -4,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM29,-0.85,0.15,2.3970721226093223,1.61,0.11,-2.46 -5,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM30,1.07,0.14,2.3986675007101423,2.76,0.19,-1.6899999999999997 -6,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM31,0.02,0.13,2.3983151936120537,1.96,0.14,-1.94 -7,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM32,1.27,0.16,2.39855103740242,2.44,0.17,-1.17 -8,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM33,5.45,0.16,1.5,2.96,0.21,2.49 -9,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM34,1.23,0.14,2.3989283886977106,2.83,0.2,-1.6 -10,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM35,-1.99,0.36,2.399809083536587,0.87,0.06,-2.86 -11,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM36,-1.03,0.6,2.399648783489643,0.76,0.05,-1.79 -12,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM37,-1.43,0.75,2.3997498106923096,1.45,0.1,-2.88 -13,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM38,-1.94,0.41,2.399544330547242,1.03,0.07,-2.9699999999999998 -14,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM39,0.08,0.41,2.399608172679832,1.89,0.13,-1.8099999999999998 -15,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM40,-1.18,0.31,2.3996953304337554,1.82,0.13,-3. -16,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM41,-3.23,0.18,2.3999972682711226,-0.42,0.03,-2.81 -17,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM42,-0.71,0.13,2.399997478807581,0.99,0.07,-1.7 -18,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM43,-1.77,0.16,2.399994399413065,0.42,0.03,-2.19 -19,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM44,-3.46,0.22,2.3999104647733165,0.06,0.,-3.52 -20,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM45,-0.42,0.41,2.3998867609877292,1.06,0.07,-1.48 -21,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM46,-2.2,0.29,2.3999411369110883,0.69,0.05,-2.89 -22,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM25,1.45,0.,1.62736237955926,-0.09,0.01,1.54 -23,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM26,-3.13,0.,2.506510219032152,-0.87,0.06,-2.26 -24,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM27,1.75,0.,1.0600000003220547,1.56,0.11,0.18999999999999995 -25,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM28,0.83,0.,1.06,1.18,0.08,-0.35 -26,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM29,1.23,0.,1.060000014275805,1.61,0.11,-0.3800000000000001 -27,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM30,3.5300000000000002,0.,1.0600001445262448,2.76,0.19,0.7700000000000005 -28,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM31,1.61,0.,1.0600003022939144,1.96,0.14,-0.34999999999999987 -29,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM32,1.6300000000000001,0.,1.0600000019066798,2.44,0.17,-0.8099999999999998 -30,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM33,4.27,0.,1.06,2.96,0.21,1.3099999999999996 -31,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM34,2.39,0.,1.0600002390356282,2.83,0.2,-0.43999999999999995 -32,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM35,0.77,0.,1.0600038632432953,0.87,0.06,-0.09999999999999998 -33,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM36,3.73,0.,1.0605176397674039,0.76,0.05,2.9699999999999998 -34,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM37,-1.31,0.,2.508112831230342,1.45,0.1,-2.76 -35,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM38,0.48,0.,1.0600307528312118,1.03,0.07,-0.55 -36,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM39,2.45,0.,1.062395960435093,1.89,0.13,0.5600000000000003 -37,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM40,1.35,0.,1.0890629521889412,1.82,0.13,-0.47 -38,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM41,-1.45,0.,2.496029608152775,-0.42,0.03,-1.03 -39,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM42,1.16,0.,2.5024653266494132,0.99,0.07,0.16999999999999993 -40,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM43,-1.16,0.,2.50719309548738,0.42,0.03,-1.5799999999999998 -41,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM44,-0.6900000000000001,0.,1.778204997699307,0.06,0.,-0.75 -42,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM45,1.68,0.,1.5093985461690262,1.06,0.07,0.6199999999999999 -43,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM46,-0.9500000000000001,0.,2.473467961947144,0.69,0.05,-1.6400000000000001 -44,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM25,2.25,0.02344107623307046,2.447871928239328,-0.09,0.01,2.34 -45,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM26,0.51,0.023361138100292885,2.43955836243046,-0.87,0.06,1.38 -46,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM27,2.21,0.010000039446495069,1.0500041024354871,1.56,0.11,0.6499999999999999 -47,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM28,2.18,0.01,1.05,1.18,0.08,1.0000000000000002 -48,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM29,2.07,0.010000149489547966,1.0500155469129884,1.61,0.11,0.45999999999999974 -49,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM30,3.7800000000000002,0.01000134536305702,1.05013991775793,2.76,0.19,1.0200000000000005 -50,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM31,3.27,0.01000000043383821,1.050000045119174,1.96,0.14,1.31 -51,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM32,2.59,0.010000027305881223,1.0500028398116472,2.44,0.17,0.1499999999999999 -52,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM33,5.27,0.01,1.05,2.96,0.21,2.3099999999999996 -53,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM34,5.2700000000000005,0.010000013696641566,1.0500014244507228,2.83,0.2,2.4400000000000004 -54,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM35,0.9500000000000001,0.010000571108298259,1.0500593952630188,0.87,0.06,0.08000000000000007 -55,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM36,2.59,0.010001314864335895,1.050136745890933,0.76,0.05,1.8299999999999998 -56,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM37,2.14,0.010000110762811498,1.0500115193323958,1.45,0.1,0.6900000000000002 -57,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM38,2.29,0.010002027036018355,1.050210811745909,1.03,0.07,1.26 -58,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM39,4.12,0.010091902371153578,1.0595578465999722,1.89,0.13,2.2300000000000004 -59,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM40,3.61,0.01000134536305702,1.05013991775793,1.82,0.13,1.7899999999999998 -60,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM41,1.6400000000000001,0.02314269632174524,2.416840417461505,-0.42,0.03,2.06 -61,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM42,4.44,0.02330860066492997,2.4340944691527167,0.99,0.07,3.45 -62,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM43,3.34,0.020713282071424373,2.164181335428135,0.42,0.03,2.92 -63,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM44,0.51,0.02169725306161642,2.266514318408108,0.06,0.,0.45 -64,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM45,1.8,0.022575502951253247,2.357852306930338,1.06,0.07,0.74 -65,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM46,1.6300000000000001,0.020713297459104524,2.1641829357468705,0.69,0.05,0.9400000000000002 -66,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM25,-1.87,0.,0.,-0.09,0.01,-1.78 -67,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM26,-0.21,0.,0.,-0.87,0.06,0.66 -68,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM27,-0.67,0.,0.,1.56,0.11,-2.23 -69,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM28,0.23,0.,0.,1.18,0.08,-0.95 -70,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM29,-0.39,0.,0.,1.61,0.11,-2. -71,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM30,-1.94,0.,0.,2.76,0.19,-4.699999999999999 -72,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM31,-1.12,0.,0.,1.96,0.14,-3.08 -73,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM32,-2.23,0.,0.,2.44,0.17,-4.67 -74,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM33,-3.12,0.,0.,2.96,0.21,-6.08 -75,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM34,-2.47,0.,0.,2.83,0.2,-5.300000000000001 -76,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM35,-0.32,0.,0.,0.87,0.06,-1.19 -77,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM36,-1.52,0.,0.,0.76,0.05,-2.2800000000000002 -78,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM37,-1.5,0.,0.,1.45,0.1,-2.95 -79,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM38,0.62,0.,0.,1.03,0.07,-0.41000000000000003 -80,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM39,-1.42,0.,0.,1.89,0.13,-3.3099999999999996 -81,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM40,-0.25,0.,0.,1.82,0.13,-2.0700000000000003 -82,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM41,0.48,0.,0.,-0.42,0.03,0.8999999999999999 -83,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM42,-1.34,0.,0.,0.99,0.07,-2.33 -84,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM43,-0.32,0.,0.,0.42,0.03,-0.74 -85,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM44,1.33,0.,0.,0.06,0.,1.27 -86,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM45,0.,0.,0.,1.06,0.07,-1.06 -87,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM46,0.63,0.,0.,0.69,0.05,-0.05999999999999994 -88,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM25,-18.330000000000002,0.,2.1562024272328912,-0.09,0.01,-18.240000000000002 -89,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM26,-0.42,0.,1.47,-0.87,0.06,0.45 -90,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM27,0.01,0.,1.4700000000432958,1.56,0.11,-1.55 -91,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM28,-0.79,0.,1.47,1.18,0.08,-1.97 -92,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM29,-0.76,0.,1.4700000019788169,1.61,0.11,-2.37 -93,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM30,1.17,0.,1.470000786180085,2.76,0.19,-1.5899999999999999 -94,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM31,-0.13,0.,1.4700000037704037,1.96,0.14,-2.09 -95,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM32,0.86,0.,1.4700000003770786,2.44,0.17,-1.58 -96,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM33,2.61,0.,1.47,2.96,0.21,-0.3500000000000001 -97,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM34,0.92,0.,1.4700000002072227,2.83,0.2,-1.9100000000000001 -98,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM35,-0.79,0.,1.4700000040648113,0.87,0.06,-1.6600000000000001 -99,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM36,-0.18,0.,1.470364134111271,0.76,0.05,-0.94 -100,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM37,-1.11,0.,1.48550935626061,1.45,0.1,-2.56 -101,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM38,-2.75,0.,1.470000000075239,1.03,0.07,-3.7800000000000002 -102,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM39,-1.22,0.,1.4720316802734248,1.89,0.13,-3.11 -103,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM40,-2.18,0.,1.4704507142861698,1.82,0.13,-4. -104,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM41,-2.25,0.,2.0737836374125735,-0.42,0.03,-1.83 -105,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM42,-1.16,0.,2.1392457493186248,0.99,0.07,-2.15 -106,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM43,-2.93,0.,2.127134816087262,0.42,0.03,-3.35 -107,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM44,-3.08,0.,2.00277016768521,0.06,0.,-3.14 -108,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM45,-1.52,0.,1.887624306191272,1.06,0.07,-2.58 -109,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM46,-2.2600000000000002,0.,1.7097387894188616,0.69,0.05,-2.95 -110,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM25,-2.33,1.0438236634602829,1.8941178615364527,-0.09,0.01,-2.24 -111,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM26,-0.99,0.6411256089625921,1.2498009743401473,-0.87,0.06,-0.12 -112,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM27,0.49,0.3600129619091414,0.8000207390546263,1.56,0.11,-1.07 -113,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM28,-0.6,0.36,0.8,1.18,0.08,-1.7799999999999998 -114,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM29,-0.54,0.3625241056999536,0.8040385691199258,1.61,0.11,-2.1500000000000004 -115,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM30,0.9400000000000001,0.360471392816815,0.8007542285069041,2.76,0.19,-1.8199999999999998 -116,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM31,0.58,0.3600000000237929,0.8000000000380687,1.96,0.14,-1.38 -117,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM32,1.24,0.3600282398376334,0.8000451837402134,2.44,0.17,-1.2 -118,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM33,2.55,0.36,0.8,2.96,0.21,-0.41000000000000014 -119,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM34,1.46,0.3600002991428096,0.8000004786284954,2.83,0.2,-1.37 -120,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM35,-0.81,0.36000043227744816,0.8000006916439171,0.87,0.06,-1.6800000000000002 -121,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM36,0.19,0.3600807198221639,0.8001291517154623,0.76,0.05,-0.5700000000000001 -122,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM37,-1.62,0.3600049444450307,0.8000079111120492,1.45,0.1,-3.0700000000000003 -123,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM38,-3.9,0.9808838646523136,1.7934141834437018,1.03,0.07,-4.93 -124,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM39,-2.,1.0099094360425362,1.8398550976680579,1.89,0.13,-3.8899999999999997 -125,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM40,-1.93,0.36120044198792783,0.8019207071806846,1.82,0.13,-3.75 -126,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM41,-1.03,0.36000012476185017,0.8000001996189604,-0.42,0.03,-0.6100000000000001 -127,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM42,0.23,0.36049300672398177,0.8007888107583709,0.99,0.07,-0.76 -128,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM43,-0.2,0.36001487301534085,0.8000237968245454,0.42,0.03,-0.62 -129,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM44,-1.6300000000000001,0.3600704059249329,0.8001126494798927,0.06,0.,-1.6900000000000002 -130,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM45,-0.5,0.36000015704952115,0.8000002512792339,1.06,0.07,-1.56 -131,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM46,-1.8,0.36000000004329574,0.8000000000692732,0.69,0.05,-2.49 +,logP method_name,pKa method_name,logP file name,pKa file name,logP category,pKa category,Molecule ID,logD7.4 (calc),logD SEM (calc),logD7.4 (exp),logD7.4 SEM (exp),ΔlogD7.4 error (calc-exp),logD model uncertainty +0,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM25,-0.38,0.18,-0.09,0.01,-0.29000000000000004,2.3999880195383225 +1,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM26,-3.45,0.11,-0.87,0.06,-2.58,2.3999886092463867 +2,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM27,-0.52,0.13,1.56,0.11,-2.08,2.3979742881675223 +3,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM28,1.85,0.13,1.18,0.08,0.6700000000000002,1.5 +4,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM29,-0.85,0.15,1.61,0.11,-2.46,2.3970721226093223 +5,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM30,1.07,0.14,2.76,0.19,-1.6899999999999997,2.3986675007101423 +6,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM31,0.02,0.13,1.96,0.14,-1.94,2.3983151936120537 +7,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM32,1.27,0.16,2.44,0.17,-1.17,2.39855103740242 +8,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM33,5.45,0.16,2.96,0.21,2.49,1.5 +9,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM34,1.23,0.14,2.83,0.2,-1.6,2.3989283886977106 +10,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM35,-1.99,0.36,0.87,0.06,-2.86,2.399809083536587 +11,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM36,-1.03,0.6,0.76,0.05,-1.79,2.399648783489643 +12,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM37,-1.43,0.75,1.45,0.1,-2.88,2.3997498106923096 +13,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM38,-1.94,0.41,1.03,0.07,-2.9699999999999998,2.399544330547242 +14,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM39,0.08,0.41,1.89,0.13,-1.8099999999999998,2.399608172679832 +15,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM40,-1.18,0.31,1.82,0.13,-3.,2.3996953304337554 +16,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM41,-3.23,0.18,-0.42,0.03,-2.81,2.3999972682711226 +17,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM42,-0.71,0.13,0.99,0.07,-1.7,2.399997478807581 +18,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM43,-1.77,0.16,0.42,0.03,-2.19,2.399994399413065 +19,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM44,-3.46,0.22,0.06,0.,-3.52,2.3999104647733165 +20,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM45,-0.42,0.41,1.06,0.07,-1.48,2.3998867609877292 +21,MD (CGenFF/TIP3P),Gaussian_corrected,logP_prediction_Iorga_Beckstein_CGenFF,pKa_prediction_Iorga_Beckstein_1,Physical (MM),QM+LEC,SM46,-2.2,0.29,0.69,0.05,-2.89,2.3999411369110883 +22,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM25,1.45,0.,-0.09,0.01,1.54,1.62736237955926 +23,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM26,-3.13,0.,-0.87,0.06,-2.26,2.506510219032152 +24,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM27,1.75,0.,1.56,0.11,0.18999999999999995,1.0600000003220547 +25,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM28,0.83,0.,1.18,0.08,-0.35,1.06 +26,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM29,1.23,0.,1.61,0.11,-0.3800000000000001,1.060000014275805 +27,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM30,3.5300000000000002,0.,2.76,0.19,0.7700000000000005,1.0600001445262448 +28,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM31,1.61,0.,1.96,0.14,-0.34999999999999987,1.0600003022939144 +29,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM32,1.6300000000000001,0.,2.44,0.17,-0.8099999999999998,1.0600000019066798 +30,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM33,4.27,0.,2.96,0.21,1.3099999999999996,1.06 +31,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM34,2.39,0.,2.83,0.2,-0.43999999999999995,1.0600002390356282 +32,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM35,0.77,0.,0.87,0.06,-0.09999999999999998,1.0600038632432953 +33,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM36,3.73,0.,0.76,0.05,2.9699999999999998,1.0605176397674039 +34,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM37,-1.31,0.,1.45,0.1,-2.76,2.508112831230342 +35,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM38,0.48,0.,1.03,0.07,-0.55,1.0600307528312118 +36,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM39,2.45,0.,1.89,0.13,0.5600000000000003,1.062395960435093 +37,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM40,1.35,0.,1.82,0.13,-0.47,1.0890629521889412 +38,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM41,-1.45,0.,-0.42,0.03,-1.03,2.496029608152775 +39,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM42,1.16,0.,0.99,0.07,0.16999999999999993,2.5024653266494132 +40,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM43,-1.16,0.,0.42,0.03,-1.5799999999999998,2.50719309548738 +41,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM44,-0.6900000000000001,0.,0.06,0.,-0.75,1.778204997699307 +42,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM45,1.68,0.,1.06,0.07,0.6199999999999999,1.5093985461690262 +43,TFE IEFPCM MST,IEFPCM/MST,logP-IEFPCMMST-1,pKa-IEFPCMMST-1,Physical (QM),QM,SM46,-0.9500000000000001,0.,0.69,0.05,-1.6400000000000001,2.473467961947144 +44,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM25,2.25,0.02344107623307046,-0.09,0.01,2.34,2.447871928239328 +45,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM26,0.51,0.023361138100292885,-0.87,0.06,1.38,2.43955836243046 +46,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM27,2.21,0.010000039446495069,1.56,0.11,0.6499999999999999,1.0500041024354871 +47,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM28,2.18,0.01,1.18,0.08,1.0000000000000002,1.05 +48,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM29,2.07,0.010000149489547966,1.61,0.11,0.45999999999999974,1.0500155469129884 +49,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM30,3.7800000000000002,0.01000134536305702,2.76,0.19,1.0200000000000005,1.05013991775793 +50,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM31,3.27,0.01000000043383821,1.96,0.14,1.31,1.050000045119174 +51,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM32,2.59,0.010000027305881223,2.44,0.17,0.1499999999999999,1.0500028398116472 +52,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM33,5.27,0.01,2.96,0.21,2.3099999999999996,1.05 +53,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM34,5.2700000000000005,0.010000013696641566,2.83,0.2,2.4400000000000004,1.0500014244507228 +54,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM35,0.9500000000000001,0.010000571108298259,0.87,0.06,0.08000000000000007,1.0500593952630188 +55,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM36,2.59,0.010001314864335895,0.76,0.05,1.8299999999999998,1.050136745890933 +56,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM37,2.14,0.010000110762811498,1.45,0.1,0.6900000000000002,1.0500115193323958 +57,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM38,2.29,0.010002027036018355,1.03,0.07,1.26,1.050210811745909 +58,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM39,4.12,0.010091902371153578,1.89,0.13,2.2300000000000004,1.0595578465999722 +59,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM40,3.61,0.01000134536305702,1.82,0.13,1.7899999999999998,1.05013991775793 +60,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM41,1.6400000000000001,0.02314269632174524,-0.42,0.03,2.06,2.416840417461505 +61,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM42,4.44,0.02330860066492997,0.99,0.07,3.45,2.4340944691527167 +62,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM43,3.34,0.020713282071424373,0.42,0.03,2.92,2.164181335428135 +63,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM44,0.51,0.02169725306161642,0.06,0.,0.45,2.266514318408108 +64,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM45,1.8,0.022575502951253247,1.06,0.07,0.74,2.357852306930338 +65,EC_RISM_wet,EC_RISM,logP-ECRISM-1,pKa-ECRISM-1,Physical (QM),QM,SM46,1.6300000000000001,0.020713297459104524,0.69,0.05,0.9400000000000002,2.1641829357468705 +66,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM25,-1.87,0.,-0.09,0.01,-1.78,0. +67,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM26,-0.21,0.,-0.87,0.06,0.66,0. +68,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM27,-0.67,0.,1.56,0.11,-2.23,0. +69,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM28,0.23,0.,1.18,0.08,-0.95,0. +70,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM29,-0.39,0.,1.61,0.11,-2.,0. +71,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM30,-1.94,0.,2.76,0.19,-4.699999999999999,0. +72,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM31,-1.12,0.,1.96,0.14,-3.08,0. +73,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM32,-2.23,0.,2.44,0.17,-4.67,0. +74,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM33,-3.12,0.,2.96,0.21,-6.08,0. +75,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM34,-2.47,0.,2.83,0.2,-5.300000000000001,0. +76,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM35,-0.32,0.,0.87,0.06,-1.19,0. +77,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM36,-1.52,0.,0.76,0.05,-2.2800000000000002,0. +78,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM37,-1.5,0.,1.45,0.1,-2.95,0. +79,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM38,0.62,0.,1.03,0.07,-0.41000000000000003,0. +80,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM39,-1.42,0.,1.89,0.13,-3.3099999999999996,0. +81,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM40,-0.25,0.,1.82,0.13,-2.0700000000000003,0. +82,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM41,0.48,0.,-0.42,0.03,0.8999999999999999,0. +83,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM42,-1.34,0.,0.99,0.07,-2.33,0. +84,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM43,-0.32,0.,0.42,0.03,-0.74,0. +85,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM44,1.33,0.,0.06,0.,1.27,0. +86,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM45,0.,0.,1.06,0.07,-1.06,0. +87,TFE-NHLBI-TZVP-QM,TZVP-QM,logp-nhlbi-1,pka-nhlbi-1c,Physical (QM),QM,SM46,0.63,0.,0.69,0.05,-0.05999999999999994,0. +88,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM25,-18.330000000000002,0.,-0.09,0.01,-18.240000000000002,2.1562024272328912 +89,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM26,-0.42,0.,-0.87,0.06,0.45,1.47 +90,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM27,0.01,0.,1.56,0.11,-1.55,1.4700000000432958 +91,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM28,-0.79,0.,1.18,0.08,-1.97,1.47 +92,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM29,-0.76,0.,1.61,0.11,-2.37,1.4700000019788169 +93,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM30,1.17,0.,2.76,0.19,-1.5899999999999999,1.470000786180085 +94,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM31,-0.13,0.,1.96,0.14,-2.09,1.4700000037704037 +95,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM32,0.86,0.,2.44,0.17,-1.58,1.4700000003770786 +96,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM33,2.61,0.,2.96,0.21,-0.3500000000000001,1.47 +97,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM34,0.92,0.,2.83,0.2,-1.9100000000000001,1.4700000002072227 +98,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM35,-0.79,0.,0.87,0.06,-1.6600000000000001,1.4700000040648113 +99,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM36,-0.18,0.,0.76,0.05,-0.94,1.470364134111271 +100,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM37,-1.11,0.,1.45,0.1,-2.56,1.48550935626061 +101,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM38,-2.75,0.,1.03,0.07,-3.7800000000000002,1.470000000075239 +102,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM39,-1.22,0.,1.89,0.13,-3.11,1.4720316802734248 +103,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM40,-2.18,0.,1.82,0.13,-4.,1.4704507142861698 +104,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM41,-2.25,0.,-0.42,0.03,-1.83,2.0737836374125735 +105,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM42,-1.16,0.,0.99,0.07,-2.15,2.1392457493186248 +106,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM43,-2.93,0.,0.42,0.03,-3.35,2.127134816087262 +107,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM44,-3.08,0.,0.06,0.,-3.14,2.00277016768521 +108,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM45,-1.52,0.,1.06,0.07,-2.58,1.887624306191272 +109,TFE-SMD-solvent-opt,DFT_M06-2X_SMD_explicit_water,logP_RodriguezPaluch_SMD_2,pKa_RodriguezPaluch_SMD_1,Physical (QM),QM,SM46,-2.2600000000000002,0.,0.69,0.05,-2.95,1.7097387894188616 +110,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM25,-2.33,1.0438236634602829,-0.09,0.01,-2.24,1.8941178615364527 +111,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM26,-0.99,0.6411256089625921,-0.87,0.06,-0.12,1.2498009743401473 +112,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM27,0.49,0.3600129619091414,1.56,0.11,-1.07,0.8000207390546263 +113,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM28,-0.6,0.36,1.18,0.08,-1.7799999999999998,0.8 +114,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM29,-0.54,0.3625241056999536,1.61,0.11,-2.1500000000000004,0.8040385691199258 +115,TFE b3lypd3,DFT_M05-2X_SMD,logP-EvrimArslan-6,pKa-VA-2-charge-correction,Physical (QM),QM,SM30,0.9400000000000001,0.360471392816815,2.76,0.19,-1.8199999999999998,0.8007542285069041 +116,TFE 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