## page was renamed from AJMGrpOnly/orient/dispersion-models/pyridine-c12iso ## page was renamed from ajm/orient/dispersion-models/pyridine-c12iso #acl +All:read apw185:read,write,delete Known:read All: <> Back to [[ajm/orient/dispersion-models|Dispersion Page]] = Pyridine : $C_{12,iso}$ = Data: * PBE0/AC ALDA+CHF * d-aug-cc-pVTZ * WSM L3,iso, wt=3, coeff=1e-3 * LW loc * Recommended single parameter damping coeff for TT damping function is $\beta = 1.67$ a.u. * Units: Atomic Units * Pyridine geom: see [[ajm/orient/dispersion-models|Dispersion Page]]. [[attachment:pyr2-disp.pot (pyridine C12,iso model)]] {{{ ! Dispersion coefficients for pyridine (hartree bohr^n) ! WSM isotropic wt3 coeff 1e-3 H1 H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 3.508193 End H2 H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 2.835429 End H2 H2 C6 C7 C8 C9 C10 C11 C12 00 00 0 2.314897 End H3 H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 2.463650 End H3 H2 C6 C7 C8 C9 C10 C11 C12 00 00 0 2.024120 End H3 H3 C6 C7 C8 C9 C10 C11 C12 00 00 0 1.780846 End N H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 9.804734 0.0 144.1343 0.0 536.4473 End N H2 C6 C7 C8 C9 C10 C11 C12 00 00 0 7.944418 0.0 119.2036 0.0 494.0412 End N H3 C6 C7 C8 C9 C10 C11 C12 00 00 0 6.942871 0.0 106.3164 0.0 497.1568 End N N C6 C7 C8 C9 C10 C11 C12 00 00 0 27.67688 0.0 830.9968 0.0 16099.27 0.0 244030.0 End C1 H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 7.317680 0.0 76.61904 0.0 5400.556 End C1 H2 C6 C7 C8 C9 C10 C11 C12 00 00 0 6.038916 0.0 66.20063 0.0 4286.923 End C1 H3 C6 C7 C8 C9 C10 C11 C12 00 00 0 5.363358 0.0 61.39891 0.0 3734.363 End C1 N C6 C7 C8 C9 C10 C11 C12 00 00 0 20.95362 0.0 562.1773 0.0 25171.55 0.0 805471.6 End C1 C1 C6 C7 C8 C9 C10 C11 C12 00 00 0 16.55251 0.0 405.7826 0.0 28924.71 0.0 763121.1 End C2 H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 10.04293 0.0 73.09863 0.0 4764.020 End C2 H2 C6 C7 C8 C9 C10 C11 C12 00 00 0 8.118268 0.0 62.39548 0.0 3850.310 End C2 H3 C6 C7 C8 C9 C10 C11 C12 00 00 0 7.092947 0.0 57.71641 0.0 3398.514 End C2 N C6 C7 C8 C9 C10 C11 C12 00 00 0 28.39822 0.0 647.2319 0.0 23057.56 0.0 747634.1 End C2 C1 C6 C7 C8 C9 C10 C11 C12 00 00 0 21.46580 0.0 428.3418 0.0 32115.32 0.0 759755.2 End C2 C2 C6 C7 C8 C9 C10 C11 C12 00 00 0 29.17303 0.0 454.9108 0.0 33582.78 0.0 742267.2 End C3 H1 C6 C7 C8 C9 C10 C11 C12 00 00 0 9.517996 0.0 174.6999 0.0 5024.170 End C3 H2 C6 C7 C8 C9 C10 C11 C12 00 00 0 7.743411 0.0 144.6823 0.0 4013.231 End C3 H3 C6 C7 C8 C9 C10 C11 C12 00 00 0 6.787353 0.0 129.3701 0.0 3513.879 End C3 N C6 C7 C8 C9 C10 C11 C12 00 00 0 26.92204 0.0 913.7356 0.0 31603.03 0.0 813066.9 End C3 C1 C6 C7 C8 C9 C10 C11 C12 00 00 0 20.55174 0.0 636.8377 0.0 35594.46 0.0 1221170. End C3 C2 C6 C7 C8 C9 C10 C11 C12 00 00 0 27.60499 0.0 739.4870 0.0 37565.16 0.0 1155069. End C3 C3 C6 C7 C8 C9 C10 C11 C12 00 00 0 26.23325 0.0 994.1734 0.0 46781.34 0.0 1610879. End }}}