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Ran generate_all_profiles.py again with "Mullins" averaging scheme for num_profiles=1.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,55 +1,54 @@ | ||
| # Name: TRIPHENYLMETHANE | ||
| # CASn: 519-73-3 | ||
| # Area(A2): 287.424 | ||
| # Volume(A3): 325.63 | ||
| -0.025000 0.000000 | ||
| -0.024000 0.000000 | ||
| -0.023000 0.000000 | ||
| -0.022000 0.000000 | ||
| -0.021000 0.000000 | ||
| -0.020000 0.000000 | ||
| -0.019000 0.000000 | ||
| -0.018000 0.000000 | ||
| -0.017000 0.000000 | ||
| -0.016000 0.000000 | ||
| -0.015000 0.000000 | ||
| -0.014000 0.000000 | ||
| -0.013000 0.000000 | ||
| -0.012000 0.000000 | ||
| -0.011000 0.000000 | ||
| -0.010000 0.000000 | ||
| -0.009000 0.000000 | ||
| -0.008000 0.000000 | ||
| -0.007000 4.739907 | ||
| -0.006000 24.312539 | ||
| -0.005000 31.821145 | ||
| -0.004000 24.131842 | ||
| -0.003000 21.866291 | ||
| -0.002000 16.140849 | ||
| -0.001000 18.276259 | ||
| 0.000000 13.177862 | ||
| 0.001000 16.612470 | ||
| 0.002000 13.174515 | ||
| 0.003000 22.114838 | ||
| 0.004000 17.366464 | ||
| 0.005000 26.895665 | ||
| 0.006000 24.656037 | ||
| 0.007000 11.361175 | ||
| 0.008000 0.776301 | ||
| 0.009000 0.000000 | ||
| 0.010000 0.000000 | ||
| 0.011000 0.000000 | ||
| 0.012000 0.000000 | ||
| 0.013000 0.000000 | ||
| 0.014000 0.000000 | ||
| 0.015000 0.000000 | ||
| 0.016000 0.000000 | ||
| 0.017000 0.000000 | ||
| 0.018000 0.000000 | ||
| 0.019000 0.000000 | ||
| 0.020000 0.000000 | ||
| 0.021000 0.000000 | ||
| 0.022000 0.000000 | ||
| 0.023000 0.000000 | ||
| 0.024000 0.000000 | ||
| 0.025000 0.000000 | ||
| # meta: {"name": "TRIPHENYLMETHANE", "area [A^2]": 287.42472, "volume [A^3]": 325.6305, "r_av [A]": 0.8176300195, "f_decay": 1.0, "sigma_hb [e/A^2]": 0.0084, "averaging": "Mullins", "standard_INCHIKEY": "AAAQKTZKLRYKHR-UHFFFAOYSA-N"} | ||
| # Rows are given as: sigma [e/A^2] followed by a space, then psigmaA [A^2] | ||
| # In the case of three sigma profiles, the order is NHB, OH, then OT | ||
| -0.025 0.00000000000000e+00 | ||
| -0.024 0.00000000000000e+00 | ||
| -0.023 0.00000000000000e+00 | ||
| -0.022 0.00000000000000e+00 | ||
| -0.021 0.00000000000000e+00 | ||
| -0.020 0.00000000000000e+00 | ||
| -0.019 0.00000000000000e+00 | ||
| -0.018 0.00000000000000e+00 | ||
| -0.017 0.00000000000000e+00 | ||
| -0.016 0.00000000000000e+00 | ||
| -0.015 0.00000000000000e+00 | ||
| -0.014 0.00000000000000e+00 | ||
| -0.013 0.00000000000000e+00 | ||
| -0.012 0.00000000000000e+00 | ||
| -0.011 0.00000000000000e+00 | ||
| -0.010 0.00000000000000e+00 | ||
| -0.009 0.00000000000000e+00 | ||
| -0.008 0.00000000000000e+00 | ||
| -0.007 2.92992186439649e+00 | ||
| -0.006 2.30916268192673e+01 | ||
| -0.005 3.04838830045024e+01 | ||
| -0.004 2.71463463793656e+01 | ||
| -0.003 2.21511553701384e+01 | ||
| -0.002 1.71836064188036e+01 | ||
| -0.001 1.86403732385078e+01 | ||
| 0.000 1.37296231174204e+01 | ||
| 0.001 1.68155090590360e+01 | ||
| 0.002 1.37459215502743e+01 | ||
| 0.003 2.20105723169439e+01 | ||
| 0.004 1.73382320906884e+01 | ||
| 0.005 2.70657981855136e+01 | ||
| 0.006 2.44346891088779e+01 | ||
| 0.007 1.01104639134746e+01 | ||
| 0.008 5.46437562789263e-01 | ||
| 0.009 0.00000000000000e+00 | ||
| 0.010 0.00000000000000e+00 | ||
| 0.011 0.00000000000000e+00 | ||
| 0.012 0.00000000000000e+00 | ||
| 0.013 0.00000000000000e+00 | ||
| 0.014 0.00000000000000e+00 | ||
| 0.015 0.00000000000000e+00 | ||
| 0.016 0.00000000000000e+00 | ||
| 0.017 0.00000000000000e+00 | ||
| 0.018 0.00000000000000e+00 | ||
| 0.019 0.00000000000000e+00 | ||
| 0.020 0.00000000000000e+00 | ||
| 0.021 0.00000000000000e+00 | ||
| 0.022 0.00000000000000e+00 | ||
| 0.023 0.00000000000000e+00 | ||
| 0.024 0.00000000000000e+00 | ||
| 0.025 0.00000000000000e+00 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,55 +1,54 @@ | ||
| # Name: DIETHYLETHYLPHOSPHONATE | ||
| # CASn: 78-38-6 | ||
| # Area(A2): 213.272 | ||
| # Volume(A3): 212.863 | ||
| -0.025000 0.000000 | ||
| -0.024000 0.000000 | ||
| -0.023000 0.000000 | ||
| -0.022000 0.000000 | ||
| -0.021000 0.000000 | ||
| -0.020000 0.000000 | ||
| -0.019000 0.000000 | ||
| -0.018000 0.000000 | ||
| -0.017000 0.000000 | ||
| -0.016000 0.000000 | ||
| -0.015000 0.000000 | ||
| -0.014000 0.000000 | ||
| -0.013000 0.000000 | ||
| -0.012000 0.000000 | ||
| -0.011000 0.000000 | ||
| -0.010000 0.000000 | ||
| -0.009000 0.000000 | ||
| -0.008000 0.212827 | ||
| -0.007000 2.504784 | ||
| -0.006000 5.836646 | ||
| -0.005000 17.965293 | ||
| -0.004000 24.207337 | ||
| -0.003000 28.931561 | ||
| -0.002000 25.408276 | ||
| -0.001000 19.698880 | ||
| 0.000000 20.991594 | ||
| 0.001000 20.939829 | ||
| 0.002000 6.676233 | ||
| 0.003000 3.476352 | ||
| 0.004000 3.214257 | ||
| 0.005000 1.934951 | ||
| 0.006000 3.044433 | ||
| 0.007000 3.116799 | ||
| 0.008000 3.382255 | ||
| 0.009000 3.280056 | ||
| 0.010000 3.390174 | ||
| 0.011000 4.564714 | ||
| 0.012000 0.920894 | ||
| 0.013000 1.286384 | ||
| 0.014000 6.014803 | ||
| 0.015000 2.272829 | ||
| 0.016000 0.000000 | ||
| 0.017000 0.000000 | ||
| 0.018000 0.000000 | ||
| 0.019000 0.000000 | ||
| 0.020000 0.000000 | ||
| 0.021000 0.000000 | ||
| 0.022000 0.000000 | ||
| 0.023000 0.000000 | ||
| 0.024000 0.000000 | ||
| 0.025000 0.000000 | ||
| # meta: {"name": "DIETHYLETHYLPHOSPHONATE", "area [A^2]": 213.27208, "volume [A^3]": 212.86251, "r_av [A]": 0.8176300195, "f_decay": 1.0, "sigma_hb [e/A^2]": 0.0084, "averaging": "Mullins", "standard_INCHIKEY": "AATNZNJRDOVKDD-UHFFFAOYSA-N"} | ||
| # Rows are given as: sigma [e/A^2] followed by a space, then psigmaA [A^2] | ||
| # In the case of three sigma profiles, the order is NHB, OH, then OT | ||
| -0.025 0.00000000000000e+00 | ||
| -0.024 0.00000000000000e+00 | ||
| -0.023 0.00000000000000e+00 | ||
| -0.022 0.00000000000000e+00 | ||
| -0.021 0.00000000000000e+00 | ||
| -0.020 0.00000000000000e+00 | ||
| -0.019 0.00000000000000e+00 | ||
| -0.018 0.00000000000000e+00 | ||
| -0.017 0.00000000000000e+00 | ||
| -0.016 0.00000000000000e+00 | ||
| -0.015 0.00000000000000e+00 | ||
| -0.014 0.00000000000000e+00 | ||
| -0.013 0.00000000000000e+00 | ||
| -0.012 0.00000000000000e+00 | ||
| -0.011 0.00000000000000e+00 | ||
| -0.010 0.00000000000000e+00 | ||
| -0.009 0.00000000000000e+00 | ||
| -0.008 5.68397058749125e-02 | ||
| -0.007 2.16967662498560e+00 | ||
| -0.006 5.17427037090636e+00 | ||
| -0.005 1.62690745430761e+01 | ||
| -0.004 2.40389237417140e+01 | ||
| -0.003 2.97666799672015e+01 | ||
| -0.002 2.76317203392618e+01 | ||
| -0.001 1.99614735544353e+01 | ||
| 0.000 2.23893699740866e+01 | ||
| 0.001 1.93211030093527e+01 | ||
| 0.002 6.66811204473932e+00 | ||
| 0.003 3.51925241115083e+00 | ||
| 0.004 3.28013867769986e+00 | ||
| 0.005 2.12400696153028e+00 | ||
| 0.006 3.17808024819643e+00 | ||
| 0.007 3.31935064770540e+00 | ||
| 0.008 3.37354940464001e+00 | ||
| 0.009 3.18660844125033e+00 | ||
| 0.010 4.31850829434887e+00 | ||
| 0.011 3.36935545228267e+00 | ||
| 0.012 7.92693261026928e-01 | ||
| 0.013 1.56534221511562e+00 | ||
| 0.014 6.24133320706101e+00 | ||
| 0.015 1.55669690235747e+00 | ||
| 0.016 0.00000000000000e+00 | ||
| 0.017 0.00000000000000e+00 | ||
| 0.018 0.00000000000000e+00 | ||
| 0.019 0.00000000000000e+00 | ||
| 0.020 0.00000000000000e+00 | ||
| 0.021 0.00000000000000e+00 | ||
| 0.022 0.00000000000000e+00 | ||
| 0.023 0.00000000000000e+00 | ||
| 0.024 0.00000000000000e+00 | ||
| 0.025 0.00000000000000e+00 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,55 +1,54 @@ | ||
| # Name: 1,2-Dimethoxybenzene | ||
| # CASn: 91-16-7 | ||
| # Area(A2): 178.705 | ||
| # Volume(A3): 177.039 | ||
| -0.025000 0.000000 | ||
| -0.024000 0.000000 | ||
| -0.023000 0.000000 | ||
| -0.022000 0.000000 | ||
| -0.021000 0.000000 | ||
| -0.020000 0.000000 | ||
| -0.019000 0.000000 | ||
| -0.018000 0.000000 | ||
| -0.017000 0.000000 | ||
| -0.016000 0.000000 | ||
| -0.015000 0.000000 | ||
| -0.014000 0.000000 | ||
| -0.013000 0.000000 | ||
| -0.012000 0.000000 | ||
| -0.011000 0.000000 | ||
| -0.010000 0.000000 | ||
| -0.009000 0.000000 | ||
| -0.008000 0.485453 | ||
| -0.007000 4.326734 | ||
| -0.006000 16.271901 | ||
| -0.005000 17.962090 | ||
| -0.004000 14.612379 | ||
| -0.003000 14.965905 | ||
| -0.002000 15.257943 | ||
| -0.001000 13.330933 | ||
| 0.000000 8.214040 | ||
| 0.001000 8.722633 | ||
| 0.002000 7.886993 | ||
| 0.003000 10.575677 | ||
| 0.004000 9.173294 | ||
| 0.005000 7.172544 | ||
| 0.006000 9.219364 | ||
| 0.007000 7.375306 | ||
| 0.008000 3.627510 | ||
| 0.009000 2.035692 | ||
| 0.010000 2.144320 | ||
| 0.011000 2.791347 | ||
| 0.012000 2.494841 | ||
| 0.013000 0.057871 | ||
| 0.014000 0.000000 | ||
| 0.015000 0.000000 | ||
| 0.016000 0.000000 | ||
| 0.017000 0.000000 | ||
| 0.018000 0.000000 | ||
| 0.019000 0.000000 | ||
| 0.020000 0.000000 | ||
| 0.021000 0.000000 | ||
| 0.022000 0.000000 | ||
| 0.023000 0.000000 | ||
| 0.024000 0.000000 | ||
| 0.025000 0.000000 | ||
| # meta: {"name": "1,2-Dimethoxybenzene", "area [A^2]": 178.70497, "volume [A^3]": 177.03905, "r_av [A]": 0.8176300195, "f_decay": 1.0, "sigma_hb [e/A^2]": 0.0084, "averaging": "Mullins", "standard_INCHIKEY": "ABDKAPXRBAPSQN-UHFFFAOYSA-N"} | ||
| # Rows are given as: sigma [e/A^2] followed by a space, then psigmaA [A^2] | ||
| # In the case of three sigma profiles, the order is NHB, OH, then OT | ||
| -0.025 0.00000000000000e+00 | ||
| -0.024 0.00000000000000e+00 | ||
| -0.023 0.00000000000000e+00 | ||
| -0.022 0.00000000000000e+00 | ||
| -0.021 0.00000000000000e+00 | ||
| -0.020 0.00000000000000e+00 | ||
| -0.019 0.00000000000000e+00 | ||
| -0.018 0.00000000000000e+00 | ||
| -0.017 0.00000000000000e+00 | ||
| -0.016 0.00000000000000e+00 | ||
| -0.015 0.00000000000000e+00 | ||
| -0.014 0.00000000000000e+00 | ||
| -0.013 0.00000000000000e+00 | ||
| -0.012 0.00000000000000e+00 | ||
| -0.011 0.00000000000000e+00 | ||
| -0.010 0.00000000000000e+00 | ||
| -0.009 0.00000000000000e+00 | ||
| -0.008 2.73984643576673e-01 | ||
| -0.007 3.24120500592094e+00 | ||
| -0.006 1.53895734373016e+01 | ||
| -0.005 1.82085576836445e+01 | ||
| -0.004 1.55304970421888e+01 | ||
| -0.003 1.58520348104050e+01 | ||
| -0.002 1.56749982422490e+01 | ||
| -0.001 1.32676200325127e+01 | ||
| 0.000 8.52948491401961e+00 | ||
| 0.001 8.55564889010113e+00 | ||
| 0.002 8.17824640798023e+00 | ||
| 0.003 1.02183510232965e+01 | ||
| 0.004 9.06435613443040e+00 | ||
| 0.005 7.66313439074142e+00 | ||
| 0.006 9.12399317870503e+00 | ||
| 0.007 7.19047625228679e+00 | ||
| 0.008 3.70136459324428e+00 | ||
| 0.009 1.90746068808975e+00 | ||
| 0.010 2.29040506095865e+00 | ||
| 0.011 2.84622842787120e+00 | ||
| 0.012 1.98029665299449e+00 | ||
| 0.013 1.68524874812009e-02 | ||
| 0.014 0.00000000000000e+00 | ||
| 0.015 0.00000000000000e+00 | ||
| 0.016 0.00000000000000e+00 | ||
| 0.017 0.00000000000000e+00 | ||
| 0.018 0.00000000000000e+00 | ||
| 0.019 0.00000000000000e+00 | ||
| 0.020 0.00000000000000e+00 | ||
| 0.021 0.00000000000000e+00 | ||
| 0.022 0.00000000000000e+00 | ||
| 0.023 0.00000000000000e+00 | ||
| 0.024 0.00000000000000e+00 | ||
| 0.025 0.00000000000000e+00 |
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