65 Pyridine - Ethyne

65 Pyridine - Ethyne 87 65 Pyridine - Ethyne

(Previous) (Back) (Next) Geometry from the BEGDB - the Benchmark Energy and Geometry Database

#	Species	Formula
77	55 Benzene - MeOH (OH - pi)	C7H10O
78	56 Benzene - MeNH2 (NH - pi)	C7H11N
79	57 Benzene - Peptide (NH - pi)	C9H13NO
80	58 Pyridine - Pyridine (CH - N)	C10H10N2
81	59 Ethyne - Water	C2H4O
82	60 Ethyne - AcOH (OH-pi)	C4H6O2
83	61 Pentane - AcOH	C7H16O2
84	62 Pentane - AcNH2	C7H17NO
85	63 Benzene - AcOH	C8H10O2
86	64 Peptide - Ethylene	C5H11NO
87	65 Pyridine - Ethyne	C7H7N
88	66 MeNH2 - Pyridine	C6H10N2
89	1 Circumcoronene adenine	C59H23N5
90	2 Circumcoronene GC base pair	C63H28N8O2
91	3 Coronene dimer	C48H24
92	4 GCGC base pair stack	C18H20N16O4
93	5 Guanine trimer	C15H15N15O3
94	6 Octadecane dimer	C36H76
95	7 Phenylalanine residues trimer	C33H42N6O6
96	Water dimer Structure 1 (Non-planar open Cs)	H4O2
97	Water dimer Structure 10 (Planar Bifurcated C2v)	H4O2

ΔH_f: -4.0 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)

  
HTML
  65 Pyridine - Ethyne
 H=-3.99+"65 Pyridine - Ethyne (Separated).mop" HR=CCSDT HWT=5
  N    -0.00001000 +0   0.00000000 +0   0.00000000 +0
  C    -0.11983200 +0  -1.14244100 +0  -0.69026600 +0
  H    -0.01546400 +0  -2.05581300 +0  -0.11776700 +0
  C    -0.36375900 +0  -1.19247900 +0  -2.05971200 +0
  H    -0.45062700 +0  -2.14657000 +0  -2.55937100 +0
  C    -0.49166000 +0   0.00272500 +0  -2.75950900 +0
  H    -0.68066200 +0   0.00376500 +0  -3.82392700 +0
  C    -0.37043500 +0   1.19652700 +0  -2.05611600 +0
  H    -0.46260900 +0   2.15155800 +0  -2.55299500 +0
  C    -0.12628900 +0   1.14379300 +0  -0.68683300 +0
  H    -0.02714500 +0   2.05598200 +0  -0.11162600 +0
  C     0.55485800 +0  -0.00677300 +0   4.48651900 +0
  H     0.67026800 +0  -0.00619900 +0   5.54153300 +0
  C     0.42278800 +0  -0.00732300 +0   3.28027200 +0
  H     0.30464000 +0  -0.00706000 +0   2.21576600 +0