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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 Dispersion Page.
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