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Differences in parameters
Δ_Angles:
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The maximum delta in the equilibrium angles is 2.95 degrees, and the maximum difference in k value is 37 units, here are the those parameters
| Code Block |
|---|
a36 [#6X3:1]-[#16X2:2]-[#6X4:3] 2.96 deg a38 [*:1]~[#15:2]~[*:3] 37.06 kcal/(mol rad**2) |
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| Code Block |
|---|
a7 2.30 degrees, change in value 2% 12.35 kilocalorie/(mole*radian**2) , change is 16% a8 -2.57 degrees, change in value -2% -17.33 kilocalorie/(mole*radian**2) , change is -17% a9 -0.82 degrees, change in value -1% -17.51 kilocalorie/(mole*radian**2) , change is -19% a12 -2.47 degrees, change in value -2% 10.98 kilocalorie/(mole*radian**2) , change is 24% a13 0.34 degrees, change in value 0% 3.54 kilocalorie/(mole*radian**2) , change is 12% a33 1.66 degrees, change in value 2% -24.70 kilocalorie/(mole*radian**2) , change is -29% a36 2.96 degrees, change in value 3% 12.29 kilocalorie/(mole*radian**2) , change is 14% a37 -1.30 degrees, change in value -1% 19.24 kilocalorie/(mole*radian**2) , change is 16% a38 -0.87 degrees, change in value -1% -37.06 kilocalorie/(mole*radian**2) , change is -29% |
Δ_Bonds:
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Not much difference, the maximum difference is in the bond length is 0.05 Angstrom, and the maximum difference in k value is 23 units, here are the parameters
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All of the bond parameter changes are insignificant even in percentages,
Δ_Torsions:
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Noticeable differences in torsion parameters, here is a list of parameters that show at least 0.5 kcal/mol difference in the k-values
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[torsion_id, smirks_pattern, difference in k_values list_in_units_of_kcal_per_mol]
Percentage difference in any of the k-values is greater than 50%:
| Code Block | ||
|---|---|---|
| ||
['t2', '[#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4]', [' 51%', '-11%', '-5%'], 'original params: Sage rc1', ['0.09', '0.32', '0.32'], ', Sage refit:', ['0.14', '0.28', '0.31']] ['t5', '[#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4]', ['-428%', '-11%'], 'original params: Sage rc1', ['-0.03', '0.46'], ', Sage refit:', ['0.10', '0.41']] ['t6', '[#9:1]-[#6X4:2]-[#6X4:3]-[#9:4]', ['-241%', '-10%'], 'original params: Sage rc1', ['0.02', '-0.18'], ', Sage refit:', ['-0.03', '-0.16']] ['t10', '[#1:1]-[#6X4:2]-[#6X4:3]-[#9:4]', [' 167%', '-95%'], 'original params: Sage rc1', ['0.10', '0.34'], ', Sage refit:', ['0.27', '0.02']] ['t17', '[*:1]~[#6X3:2]-[#6X4:3]-[*:4]', [' 111%'], 'original params: Sage rc1', ['0.03'], ', Sage refit:', ['0.06']] ['t18', '[#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4]', [' 9%', ' 4%', '-112%'], 'original params: Sage rc1', ['0.45', '0.15', '0.03'], ', Sage refit:', ['0.50', '0.16', '-0.00']] ['t19', '[#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]', ['-9%', ' 200%'], 'original params: Sage rc1', ['0.30', '0.01'], ', Sage refit:', ['0.27', '0.02']] ['t21', '[#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4]', [' 713%', ' 60%'], 'original params: Sage rc1', ['-0.04', '0.17'], ', Sage refit:', ['-0.30', '0.27']] ['t23', '[#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4]', [' 76%', ' 2%'], 'original params: Sage rc1', ['-0.05', '0.15'], ', Sage refit:', ['-0.08', '0.16']] ['t24', '[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4]', [' 55%', '-17%'], 'original params: Sage rc1', ['-0.12', '-0.45'], ', Sage refit:', ['-0.19', '-0.37']] ['t25', '[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4]', ['-337%', '-176%', ' 10%', '-33%', ' 32%'], 'original params: Sage rc1', ['0.10', '0.10', '-0.73', '0.27', '0.45'], ', Sage refit:', ['-0.24', '-0.08', '-0.80', '0.18', '0.59']] ['t26', '[#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4]', ['-86%', '-102%', ' 109%', '-242%', '-149%', '-168%'], 'original params: Sage rc1', ['0.36', '0.71', '0.30', '0.38', '0.01', '-0.05'], ', Sage refit:', ['0.05', '-0.01', '0.62', '-0.54', '-0.00', '0.03']] ['t27', '[*:1]-[#6X4;r3:2]-[#6X3:3]~[*:4]', [' 205%'], 'original params: Sage rc1', ['0.13'], ', Sage refit:', ['0.41']] ['t29', '[#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4]', [' 502%', '-44%', '-41%'], 'original params: Sage rc1', ['-0.04', '-0.15', '0.40'], ', Sage refit:', ['-0.22', '-0.09', '0.24']] ['t31', '[#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4]', [' 4%', '-4%', '-245%'], 'original params: Sage rc1', ['2.67', '-0.55', '0.32'], ', Sage refit:', ['2.76', '-0.53', '-0.47']] ['t34', '[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4]', ['-99%', ' 21%', ' 4%'], 'original params: Sage rc1', ['0.05', '-1.04', '1.38'], ', Sage refit:', ['0.00', '-1.26', '1.43']] ['t35', '[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4]', [' 38%', '-55%'], 'original params: Sage rc1', ['0.07', '0.62'], ', Sage refit:', ['0.09', '0.28']] ['t39', '[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4]', ['-6%', ' 158%', ' 38%'], 'original params: Sage rc1', ['2.57', '-0.29', '1.15'], ', Sage refit:', ['2.42', '-0.74', '1.58']] ['t40', '[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4]', [' 15%', ' 10%', ' 200%'], 'original params: Sage rc1', ['-0.72', '1.67', '-0.05'], ', Sage refit:', ['-0.83', '1.84', '-0.14']] ['t41', '[#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4]', ['-105%', ' 21%'], 'original params: Sage rc1', ['-0.36', '1.57'], ', Sage refit:', ['0.02', '1.91']] ['t51bh', '[#1:1]-[#6X4:2]-[#7X3:3]-[#7X2:4]=[#7X2,#8X1]', ['-132%', ' 100%'], 'original params: Sage rc1', ['-0.04', '-0.01'], ', Sage refit:', ['0.01', '-0.02']] ['t59', '[*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4]', [' 5%', ' 133%'], 'original params: Sage rc1', ['0.18', '0.03'], ', Sage refit:', ['0.19', '0.07']] ['t64', '[#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4]', [' 96%', '-31%', ' 71%'], 'original params: Sage rc1', ['0.91', '-0.97', '-0.81'], ', Sage refit:', ['1.78', '-0.67', '-1.38']] ['t83', '[#7X2:1]~[#7X2:2]-[#6X4:3]~[#1:4]', [' 67%'], 'original params: Sage rc1', ['0.05'], ', Sage refit:', ['0.08']] ['t113', '[#6:1]-[#16X4,#16X3+0:2]-[#6X3:3]~[*:4]', [' 56%'], 'original params: Sage rc1', ['0.67'], ', Sage refit:', ['1.04']] ['t118', '[*:1]~[#8X2:2]-[#7:3]~[*:4]', [' 107%'], 'original params: Sage rc1', ['1.02'], ', Sage refit:', ['2.10']] ['t135', '[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]', ['-363%'], 'original params: Sage rc1', ['0.47'], ', Sage refit:', ['-1.23']] ['t136', '[#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]', ['-54%'], 'original params: Sage rc1', ['0.17'], ', Sage refit:', ['0.08']] ['t137', '[#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4]', ['-0%', ' 317%'], 'original params: Sage rc1', ['1.25', '-0.06'], ', Sage refit:', ['1.25', '-0.25']] ['t139', '[#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4]', ['-115%', ' 28%'], 'original params: Sage rc1', ['-1.53', '0.16'], ', Sage refit:', ['0.23', '0.20']] ['t154', '[*:1]-[#7:2]-[#15:3]=[*:4]', ['-41%', ' 63%'], 'original params: Sage rc1', ['2.49', '0.43'], ', Sage refit:', ['1.47', '0.70']] |
...
Id | param | chemical structure | Residuals | Relative energies | RMSDs wrt QM |
|---|---|---|---|---|---|
18536987 | t26 |  |  |  |  |
18886218 | t26 |  |  |  |  |
18886217 | t26 |  |  |  |  |
18886214 | t26 |  |  |  |  |
18536986 | t26 |  |  |  |  |
18886215 | t26 |  |  |  |  |
18536998 | t31 |  |  |  |  |
18886228 | t31 |  |  |  |  |
18536052 | t31 |  |  |  |  |
18535855 | t64 |  |  |  |  |
18886290 | t64 |  |  |  |  |
18537049 | t64 |  |  |  |  |
18886280 | t64 |  |  |  |  |
18536071 | t64 |  |  |  |  |
18045648 | t64 |  |  |  |  |
18535856 | t64 |  |  |  |  |
18886474 | t118 |  |  |  |  |
6098576 | t118 |  |  |  |  |
18537139 | t118 |  |  |  |  |
18537138 | t118 |  |  |  |  |
18886475 | t118 |  |  |  |  |
18535893 | t135 |  |  |  |  |
18886517 | t135 |  |  |  |  |
18886515 | t135 |  |  |  |  |
2703135 | t135 |  |  |  |  |
18886530 | t139 |  |  |  |  |
18536128 | t154 |  |  |   |  |