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Update UD/sigma profiles (#21)
Ran generate_all_profiles.py again with "Mullins" averaging scheme for num_profiles=1.
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Lines changed: 122040 additions & 124430 deletions

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‎profiles/UD/sigma/AAAQKTZKLRYKHR-UHFFFAOYSA-N.sigma‎

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# Name: TRIPHENYLMETHANE
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# CASn: 519-73-3
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# Area(A2): 287.424
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# Volume(A3): 325.63
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-0.025000 0.000000
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-0.024000 0.000000
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-0.023000 0.000000
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-0.022000 0.000000
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-0.021000 0.000000
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-0.019000 0.000000
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-0.010000 0.000000
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-0.009000 0.000000
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-0.008000 0.000000
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-0.007000 4.739907
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-0.006000 24.312539
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-0.005000 31.821145
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-0.004000 24.131842
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-0.003000 21.866291
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-0.002000 16.140849
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-0.001000 18.276259
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0.000000 13.177862
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0.001000 16.612470
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0.002000 13.174515
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0.003000 22.114838
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0.004000 17.366464
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0.005000 26.895665
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0.006000 24.656037
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0.007000 11.361175
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0.008000 0.776301
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0.009000 0.000000
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0.010000 0.000000
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0.011000 0.000000
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0.012000 0.000000
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0.013000 0.000000
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0.014000 0.000000
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0.015000 0.000000
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0.016000 0.000000
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0.017000 0.000000
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0.018000 0.000000
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0.019000 0.000000
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0.020000 0.000000
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0.021000 0.000000
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0.022000 0.000000
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0.023000 0.000000
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0.024000 0.000000
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0.025000 0.000000
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# 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"}
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# Rows are given as: sigma [e/A^2] followed by a space, then psigmaA [A^2]
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# In the case of three sigma profiles, the order is NHB, OH, then OT
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-0.025 0.00000000000000e+00
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-0.024 0.00000000000000e+00
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-0.023 0.00000000000000e+00
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-0.022 0.00000000000000e+00
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-0.021 0.00000000000000e+00
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-0.020 0.00000000000000e+00
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-0.019 0.00000000000000e+00
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-0.018 0.00000000000000e+00
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-0.017 0.00000000000000e+00
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-0.016 0.00000000000000e+00
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-0.015 0.00000000000000e+00
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-0.014 0.00000000000000e+00
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-0.013 0.00000000000000e+00
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-0.012 0.00000000000000e+00
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-0.011 0.00000000000000e+00
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-0.010 0.00000000000000e+00
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-0.009 0.00000000000000e+00
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-0.008 0.00000000000000e+00
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-0.007 2.92992186439649e+00
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-0.006 2.30916268192673e+01
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-0.005 3.04838830045024e+01
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-0.004 2.71463463793656e+01
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-0.003 2.21511553701384e+01
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-0.002 1.71836064188036e+01
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-0.001 1.86403732385078e+01
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0.000 1.37296231174204e+01
30+
0.001 1.68155090590360e+01
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0.002 1.37459215502743e+01
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0.003 2.20105723169439e+01
33+
0.004 1.73382320906884e+01
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0.005 2.70657981855136e+01
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0.006 2.44346891088779e+01
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0.007 1.01104639134746e+01
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0.008 5.46437562789263e-01
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0.009 0.00000000000000e+00
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0.010 0.00000000000000e+00
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0.011 0.00000000000000e+00
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0.012 0.00000000000000e+00
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0.013 0.00000000000000e+00
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0.014 0.00000000000000e+00
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0.015 0.00000000000000e+00
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0.016 0.00000000000000e+00
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0.017 0.00000000000000e+00
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0.018 0.00000000000000e+00
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0.019 0.00000000000000e+00
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0.020 0.00000000000000e+00
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0.021 0.00000000000000e+00
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0.022 0.00000000000000e+00
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0.023 0.00000000000000e+00
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0.024 0.00000000000000e+00
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0.025 0.00000000000000e+00

‎profiles/UD/sigma/AATNZNJRDOVKDD-UHFFFAOYSA-N.sigma‎

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# Name: DIETHYLETHYLPHOSPHONATE
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# CASn: 78-38-6
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# Area(A2): 213.272
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# Volume(A3): 212.863
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-0.025000 0.000000
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-0.024000 0.000000
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-0.009000 0.000000
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-0.008000 0.212827
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-0.007000 2.504784
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-0.006000 5.836646
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-0.005000 17.965293
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-0.004000 24.207337
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-0.003000 28.931561
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-0.002000 25.408276
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-0.001000 19.698880
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0.000000 20.991594
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0.001000 20.939829
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0.002000 6.676233
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0.003000 3.476352
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0.004000 3.214257
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0.005000 1.934951
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0.006000 3.044433
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0.007000 3.116799
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0.008000 3.382255
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0.009000 3.280056
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0.010000 3.390174
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0.011000 4.564714
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0.012000 0.920894
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0.013000 1.286384
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0.014000 6.014803
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0.015000 2.272829
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0.016000 0.000000
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0.017000 0.000000
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0.018000 0.000000
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0.023000 0.000000
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0.024000 0.000000
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0.025000 0.000000
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# 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"}
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# Rows are given as: sigma [e/A^2] followed by a space, then psigmaA [A^2]
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# In the case of three sigma profiles, the order is NHB, OH, then OT
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-0.025 0.00000000000000e+00
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-0.024 0.00000000000000e+00
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-0.023 0.00000000000000e+00
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-0.022 0.00000000000000e+00
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-0.021 0.00000000000000e+00
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-0.020 0.00000000000000e+00
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-0.019 0.00000000000000e+00
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-0.018 0.00000000000000e+00
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-0.017 0.00000000000000e+00
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-0.016 0.00000000000000e+00
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-0.015 0.00000000000000e+00
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-0.014 0.00000000000000e+00
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-0.013 0.00000000000000e+00
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-0.012 0.00000000000000e+00
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-0.011 0.00000000000000e+00
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-0.010 0.00000000000000e+00
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-0.009 0.00000000000000e+00
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-0.008 5.68397058749125e-02
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-0.007 2.16967662498560e+00
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-0.006 5.17427037090636e+00
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-0.005 1.62690745430761e+01
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-0.004 2.40389237417140e+01
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-0.003 2.97666799672015e+01
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-0.002 2.76317203392618e+01
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-0.001 1.99614735544353e+01
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0.000 2.23893699740866e+01
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0.001 1.93211030093527e+01
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0.002 6.66811204473932e+00
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0.003 3.51925241115083e+00
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0.004 3.28013867769986e+00
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0.005 2.12400696153028e+00
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0.006 3.17808024819643e+00
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0.007 3.31935064770540e+00
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0.008 3.37354940464001e+00
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0.009 3.18660844125033e+00
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0.010 4.31850829434887e+00
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0.011 3.36935545228267e+00
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0.012 7.92693261026928e-01
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0.013 1.56534221511562e+00
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0.014 6.24133320706101e+00
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0.015 1.55669690235747e+00
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0.016 0.00000000000000e+00
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0.017 0.00000000000000e+00
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0.018 0.00000000000000e+00
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0.019 0.00000000000000e+00
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0.020 0.00000000000000e+00
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0.021 0.00000000000000e+00
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0.022 0.00000000000000e+00
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0.023 0.00000000000000e+00
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0.024 0.00000000000000e+00
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0.025 0.00000000000000e+00

‎profiles/UD/sigma/ABDKAPXRBAPSQN-UHFFFAOYSA-N.sigma‎

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# Name: 1,2-Dimethoxybenzene
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# CASn: 91-16-7
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# Area(A2): 178.705
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# Volume(A3): 177.039
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-0.025000 0.000000
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-0.024000 0.000000
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-0.023000 0.000000
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-0.022000 0.000000
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-0.008000 0.485453
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-0.007000 4.326734
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-0.006000 16.271901
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-0.005000 17.962090
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-0.004000 14.612379
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-0.003000 14.965905
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-0.002000 15.257943
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-0.001000 13.330933
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0.000000 8.214040
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0.001000 8.722633
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0.002000 7.886993
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0.003000 10.575677
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0.004000 9.173294
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0.005000 7.172544
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0.006000 9.219364
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0.007000 7.375306
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0.008000 3.627510
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0.009000 2.035692
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0.010000 2.144320
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0.011000 2.791347
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0.012000 2.494841
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0.013000 0.057871
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0.014000 0.000000
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0.025000 0.000000
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# 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"}
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# Rows are given as: sigma [e/A^2] followed by a space, then psigmaA [A^2]
3+
# In the case of three sigma profiles, the order is NHB, OH, then OT
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-0.025 0.00000000000000e+00
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-0.024 0.00000000000000e+00
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-0.023 0.00000000000000e+00
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-0.022 0.00000000000000e+00
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-0.021 0.00000000000000e+00
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-0.020 0.00000000000000e+00
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-0.019 0.00000000000000e+00
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-0.018 0.00000000000000e+00
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-0.017 0.00000000000000e+00
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-0.016 0.00000000000000e+00
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-0.015 0.00000000000000e+00
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-0.014 0.00000000000000e+00
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-0.013 0.00000000000000e+00
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-0.012 0.00000000000000e+00
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-0.011 0.00000000000000e+00
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-0.010 0.00000000000000e+00
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-0.009 0.00000000000000e+00
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-0.008 2.73984643576673e-01
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-0.007 3.24120500592094e+00
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-0.006 1.53895734373016e+01
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-0.005 1.82085576836445e+01
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-0.004 1.55304970421888e+01
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-0.003 1.58520348104050e+01
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-0.002 1.56749982422490e+01
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-0.001 1.32676200325127e+01
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0.000 8.52948491401961e+00
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0.001 8.55564889010113e+00
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0.002 8.17824640798023e+00
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0.003 1.02183510232965e+01
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0.004 9.06435613443040e+00
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0.005 7.66313439074142e+00
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0.006 9.12399317870503e+00
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0.007 7.19047625228679e+00
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0.008 3.70136459324428e+00
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0.009 1.90746068808975e+00
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0.010 2.29040506095865e+00
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0.011 2.84622842787120e+00
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0.012 1.98029665299449e+00
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0.013 1.68524874812009e-02
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0.014 0.00000000000000e+00
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0.015 0.00000000000000e+00
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0.016 0.00000000000000e+00
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0.017 0.00000000000000e+00
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0.018 0.00000000000000e+00
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0.019 0.00000000000000e+00
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0.020 0.00000000000000e+00
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0.021 0.00000000000000e+00
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0.022 0.00000000000000e+00
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0.023 0.00000000000000e+00
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0.024 0.00000000000000e+00
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0.025 0.00000000000000e+00

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