# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2008--Chenoweth-K-van-Duin-A-C-T-Goddard-W-A--C-H-O # implementation = 2008--Chenoweth-K--C-H-O--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r C C C H C O H H H O O O 0.02 5.552500812e+02 5.848832714e+02 9.081453414e+02 1.056366988e+02 4.012360661e+02 1.536166476e+03 0.04 5.449468365e+02 5.704163684e+02 8.907369173e+02 1.003987565e+02 3.866880905e+02 1.497846108e+03 0.06 5.314491614e+02 5.517428971e+02 8.682860800e+02 9.371057358e+01 3.683309233e+02 1.449876378e+03 0.08 5.155181705e+02 5.300989972e+02 8.422803538e+02 8.605248001e+01 3.475903060e+02 1.396086841e+03 0.10 4.976656407e+02 5.063383994e+02 8.137361333e+02 7.775034044e+01 3.254155746e+02 1.338935019e+03 0.12 4.782836804e+02 4.811140034e+02 7.834197300e+02 6.904406931e+01 3.024826182e+02 1.280094708e+03 0.14 4.576915854e+02 4.549449855e+02 7.519312638e+02 6.011530943e+01 2.792826785e+02 1.220729258e+03 0.16 4.361577367e+02 4.282503376e+02 7.197480503e+02 5.110285338e+01 2.561746076e+02 1.161653324e+03 0.18 4.139116084e+02 4.013693582e+02 6.872517876e+02 4.211284499e+01 2.334198484e+02 1.103437696e+03 0.20 3.911511853e+02 3.745760237e+02 6.547477323e+02 3.322614254e+01 2.112071860e+02 1.046479960e+03 0.22 3.680480058e+02 3.480899973e+02 6.224791869e+02 2.450386610e+01 1.896707183e+02 9.910532093e+02 0.24 3.447508698e+02 3.220855105e+02 5.906388715e+02 1.599166686e+01 1.689030939e+02 9.373401522e+02 0.26 3.213887379e+02 2.966987366e+02 5.593780385e+02 7.723051019e+00 1.489653677e+02 8.854573430e+02 0.28 2.980731053e+02 2.720340039e+02 5.288138639e+02 -2.780139669e-01 1.298944121e+02 8.354726082e+02 0.30 2.749000129e+02 2.481690692e+02 4.990354816e+02 -7.995045032e+00 1.117085475e+02 7.874177292e+02 0.32 2.519517898e+02 2.251596062e+02 4.701089327e+02 -1.541741664e+01 9.441187086e+01 7.412977716e+02 0.34 2.292985866e+02 2.030430283e+02 4.420812371e+02 -2.253906650e+01 7.799762430e+01 6.970980175e+02 0.36 2.069997374e+02 1.818417413e+02 4.149837525e+02 -2.935746082e+01 6.245085091e+01 6.547891614e+02 0.38 1.851049780e+02 1.615659067e+02 3.888349507e+02 -3.587276216e+01 4.775051467e+01 6.143312358e+02 0.40 1.636555386e+02 1.422157838e+02 3.636427179e+02 -4.208715593e+01 3.387121035e+01 5.756765959e+02 0.42 1.426851249e+02 1.237837093e+02 3.394062605e+02 -4.800430039e+01 2.078455301e+01 5.387722037e+02 0.44 1.222208021e+02 1.062557658e+02 3.161176856e+02 -5.362887299e+01 8.460310979e+00 5.035613809e+02 0.46 1.022837891e+02 8.961318448e+01 2.937633085e+02 -5.896619093e+01 -3.132671939e+00 4.699851606e+02 0.48 8.289017295e+01 7.383351933e+01 2.723247300e+02 -6.402188867e+01 -1.402573082e+01 4.379833296e+02 0.50 6.405155222e+01 5.889162880e+01 2.517797148e+02 -6.880163820e+01 -2.424978446e+01 4.074952333e+02 0.52 4.577561422e+01 4.476049331e+01 2.321028979e+02 -7.331090096e+01 -3.383486915e+01 3.784603954e+02 0.54 2.806665459e+01 3.141189449e+01 2.132663350e+02 -7.755470268e+01 -4.280978306e+01 3.508189944e+02 0.56 1.092604391e+01 1.881697820e+01 1.952399107e+02 -8.153742474e+01 -5.120182474e+01 3.245122251e+02 0.58 -5.647352722e+00 6.946719975e+00 1.779916069e+02 -8.526260785e+01 -5.903661082e+01 2.994825730e+02 0.60 -2.165679837e+01 -4.227691370e+00 1.614876335e+02 -8.873276666e+01 -6.633795915e+01 2.756740151e+02 0.62 -3.710734457e+01 -1.473453847e+01 1.456924080e+02 -9.194921691e+01 -7.312782516e+01 2.530321648e+02 0.64 -5.200552508e+01 -2.460131764e+01 1.305683653e+02 -9.491192047e+01 -7.942628071e+01 2.315043659e+02 0.66 -6.635907922e+01 -3.385452940e+01 1.160755610e+02 -9.761935827e+01 -8.525152599e+01 2.110397399e+02 0.68 -8.017670131e+01 -4.251950991e+01 1.021710115e+02 -1.000684465e+02 -9.061992736e+01 1.915891792e+02 0.70 -9.346781295e+01 -5.062029736e+01 8.880768418e+01 -1.022545172e+02 -9.554607521e+01 1.731052623e+02 0.72 -1.062423551e+02 -5.817952864e+01 7.593301055e+01 -1.041713898e+02 -1.000428582e+02 1.555420358e+02 0.74 -1.185105976e+02 -6.521836271e+01 6.348673817e+01 -1.058115642e+02 -1.041215520e+02 1.388545504e+02 0.76 -1.302829631e+02 -7.175642799e+01 5.139787785e+01 -1.071665658e+02 -1.077919222e+02 1.229979242e+02 0.78 -1.415698635e+02 -7.781179200e+01 3.958045320e+01 -1.082274665e+02 -1.110623438e+02 1.079255025e+02 0.80 -1.523815470e+02 -8.340095212e+01 2.792780136e+01 -1.089855890e+02 -1.139399405e+02 9.358530255e+01 0.82 -1.627279534e+02 -8.853884699e+01 1.630546613e+01 -1.094333762e+02 -1.164307487e+02 7.991324329e+01 0.84 -1.726185747e+02 -9.323888851e+01 4.543558639e+00 -1.095653676e+02 -1.185399128e+02 6.682042983e+01 0.86 -1.820623207e+02 -9.751301476e+01 -7.568949565e+00 -1.093791840e+02 -1.202719179e+02 5.416957230e+01 0.88 -1.910673821e+02 -1.013717646e+02 -2.028408211e+01 -1.088763811e+02 -1.216308643e+02 4.173179235e+01 0.90 -1.996410881e+02 -1.048243742e+02 -3.388802250e+01 -1.080630179e+02 -1.226207871e+02 2.910877106e+01 0.92 -2.077897410e+02 -1.078788972e+02 -4.870243213e+01 -1.069497999e+02 -1.232460164e+02 1.559781661e+01 0.94 -2.155184044e+02 -1.105423474e+02 -6.513227882e+01 -1.055517161e+02 -1.235115678e+02 -9.937522412e-03 0.96 -2.228305898e+02 -1.128208656e+02 -8.377779719e+01 -1.038871820e+02 -1.234235438e+02 -1.954205738e+01 0.98 -2.297277385e+02 -1.147199100e+02 -1.054950924e+02 -1.019768081e+02 -1.229895166e+02 -4.449908016e+01 1.00 -2.362082919e+02 -1.162444682e+02 -1.311202047e+02 -9.984200001e+01 -1.222188569e+02 -7.252244822e+01 1.02 -2.422659582e+02 -1.173992918e+02 -1.606549669e+02 -9.750363984e+01 -1.211229712e+02 -8.196046997e+01 1.04 -2.478864267e+02 -1.181891506e+02 -1.923376931e+02 -9.498107858e+01 -1.197154154e+02 -8.818001758e+01 1.06 -2.530411433e+02 -1.186191053e+02 -2.227375085e+02 -9.229159547e+01 -1.180118659e+02 -9.388529820e+01 1.08 -2.576756294e+02 -1.186947977e+02 -2.481970953e+02 -8.945037860e+01 -1.160299493e+02 -9.908278024e+01 1.10 -2.616879673e+02 -1.184227581e+02 -2.660424464e+02 -8.647097671e+01 -1.137889536e+02 -1.037954914e+02 1.12 -2.648903964e+02 -1.178107287e+02 -2.741692436e+02 -8.336609259e+01 -1.113094600e+02 -1.080397002e+02 1.14 -2.669445722e+02 -1.168680026e+02 -2.686409236e+02 -8.014854427e+01 -1.086129486e+02 -1.118239679e+02 1.16 -2.672647960e+02 -1.156057762e+02 -2.488682465e+02 -7.683221180e+01 -1.057214238e+02 -1.151437121e+02 1.18 -2.649146533e+02 -1.140375062e+02 -2.298660559e+02 -7.343280842e+01 -1.026570997e+02 -1.179780877e+02 1.20 -2.586438061e+02 -1.121792559e+02 -2.131443456e+02 -6.996835463e+01 -9.944216143e+01 -1.202913367e+02 1.22 -2.475479567e+02 -1.100499994e+02 -2.004989769e+02 -6.645928371e+01 -9.609859991e+01 -1.220388317e+02 1.24 -2.328175438e+02 -1.076718389e+02 -1.952960100e+02 -6.292815974e+01 -9.264809642e+01 -1.231757677e+02 1.26 -2.190755079e+02 -1.050700733e+02 -1.945732675e+02 -5.939903923e+01 -8.911192892e+01 -1.236654124e+02 1.28 -2.115642306e+02 -1.022730516e+02 -1.932963370e+02 -5.589655127e+01 -8.551087655e+01 -1.234845526e+02 1.30 -2.093827209e+02 -9.931174884e+01 -1.905734148e+02 -5.244480525e+01 -8.186511343e+01 -1.226253842e+02 1.32 -2.082073064e+02 -9.621903387e+01 -1.868504267e+02 -4.906625615e+01 -7.819409093e+01 -1.210943367e+02 1.34 -2.066139704e+02 -9.302864283e+01 -1.823838528e+02 -4.578066288e+01 -7.451640628e+01 -1.189086906e+02 1.36 -2.045402010e+02 -8.977393000e+01 -1.772517441e+02 -4.260426251e+01 -7.084965358e+01 -1.160915668e+02 1.38 -2.020132790e+02 -8.648652009e+01 -1.714335803e+02 -3.954925338e+01 -6.721026262e+01 -1.126653888e+02 1.40 -1.990690430e+02 -8.319501504e+01 -1.648829311e+02 -3.662363711e+01 -6.361335120e+01 -1.086436010e+02 1.42 -1.957498669e+02 -7.992390647e+01 -1.575970044e+02 -3.383141983e+01 -6.007263566e+01 -1.040206026e+02 1.44 -1.920996408e+02 -7.669281108e+01 -1.496032278e+02 -3.117312643e+01 -5.660044832e+01 -9.876111619e+01 1.46 -1.881508255e+02 -7.351609157e+01 -1.409070059e+02 -2.864654458e+01 -5.320789535e+01 -9.279364287e+01 1.48 -1.838930149e+02 -7.040286819e+01 -1.315593909e+02 -2.624759418e+01 -4.990515563e+01 -8.601919514e+01 1.50 -1.792015261e+02 -6.735737721e+01 -1.219185646e+02 -2.397121368e+01 -4.670187468e+01 -7.835357625e+01 1.52 -1.736988575e+02 -6.437960389e+01 -1.126570861e+02 -2.181216556e+01 -4.360755766e+01 -6.981601511e+01 1.54 -1.665853545e+02 -6.146610619e+01 -1.043827235e+02 -1.976568558e+01 -4.063183042e+01 -6.063735981e+01 1.56 -1.567601408e+02 -5.861094958e+01 -9.733015705e+01 -1.782792949e+01 -3.778444254e+01 -5.129738400e+01 1.58 -1.438457771e+02 -5.580668421e+01 -9.140687799e+01 -1.599620096e+01 -3.507494328e+01 -4.240252613e+01 1.60 -1.294915724e+02 -5.304530805e+01 -8.638557422e+01 -1.426897255e+01 -3.251206075e+01 -3.445872896e+01 1.62 -1.164416213e+02 -5.031916973e+01 -8.203576603e+01 -1.264573344e+01 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-2.940252478e+01 3.536379588e-01 -8.939002474e+00 6.143662343e-02 2.02 -3.783856088e+01 -7.697544451e+00 -2.740118558e+01 4.176813355e-01 -8.655594808e+00 1.816807741e-01 2.04 -3.487904715e+01 -6.755080308e+00 -2.550635555e+01 4.603269012e-01 -8.414909900e+00 2.560733557e-01 2.06 -3.201801247e+01 -5.942078521e+00 -2.372092468e+01 4.857577410e-01 -8.212372116e+00 2.871832418e-01 2.08 -2.926958434e+01 -5.250142964e+00 -2.204676568e+01 4.976007429e-01 -8.043629107e+00 2.782085998e-01 2.10 -2.664630496e+01 -4.669612575e+00 -2.048475420e+01 4.989710678e-01 -7.904573850e+00 2.328546903e-01 2.12 -2.415896545e+01 -4.189927307e+00 -1.903480266e+01 4.606282491e-01 -7.791360783e+00 1.551808985e-01 2.14 -2.181647424e+01 -3.800005116e+00 -1.769590662e+01 4.237875283e-01 -7.700416106e+00 4.943737513e-02 2.16 -1.962576438e+01 -3.488609869e+00 -1.646620246e+01 3.893708704e-01 -7.628443787e+00 -8.009213963e-02 2.18 -1.759174248e+01 -3.244691752e+00 -1.534303523e+01 3.572314268e-01 -7.572429183e+00 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