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15 lines (15 loc) · 1.22 KB
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# Rotational diffusion analysis
# T = 300.00 K, beta = 0.4009 mol/kJ
# R/Å D_r/D_r^0 <exp(-bU)> <exp(+bU)> lambda_1 lambda_free n_active
38.00 0.000000 2.951614e-5 inf N/A N/A 143888
39.00 0.000000 5.577417e-5 inf N/A N/A 143888
40.00 0.000000 2.020232e-4 inf N/A N/A 143888
41.00 0.000000 5.016846e-4 inf N/A N/A 143888
42.00 0.000000 8.779324e-4 inf N/A N/A 143888
43.00 0.000000 1.937631e-3 3.022439e14 1.1940e2 1.3506e-1 143888
44.00 0.000009 3.024166e-3 3.535879e7 3.7572e-1 1.3506e-1 143888
45.00 0.000030 4.125587e-3 8.173870e6 2.0286e-1 1.3506e-1 143888
46.00 0.000080 5.615840e-3 2.212964e6 1.0731e-1 1.3506e-1 143888
47.00 0.000193 7.553323e-3 6.848423e5 8.8718e-2 1.3506e-1 143888
48.00 0.000421 9.983262e-3 2.380562e5 8.9126e-2 1.3506e-1 143888
49.00 0.000843 1.294366e-2 9.162244e4 9.0960e-2 1.3506e-1 143888