Accuracy

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101 Water dimer Structure 5 (Cyclic C2)

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###  |  |
# | Species | Formula
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 |
98 | Water dimer Structure 2 (Open Ci) | H4O2 |
99 | Water dimer Structure 3 (Planar Open Cs) | H4O2 |
100 | Water dimer Structure 4 (Cyclic Ci) | H4O2 |
101 | Water dimer Structure 5 (Cyclic C2) | H4O2 |
102 | Water dimer Structure 6 (Cyclic C2h) | H4O2 |
103 | Water dimer Structure 7 (Triply Hydrogen Bonded Cs) | H4O2 |
104 | Water dimer Structure 8 (Non-planar Bifurcated C2v) | H4O2 |
105 | Water dimer Structure 9 (Non-planar Bifurcated C2v) | H4O2 |
106 | Water | H2O |
107 | Water | H2O |
108 | 2a TCNA tweezer | C54H34N4 |
109 | 2b DCB tweezer | C50H34N2 |
110 | 3a TNF pincer | C55H47N5O19 |
111 | 3b NDB pincer | C48H44N5O15Cl |

ΔHf: 1.0 kcal/mol, REF: G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, M. Quack, J. Chem. Phys. 116, 690 (2002)

    Water dimer Structure 5 (Cyclic C2)
     HR=TLHVSQ02 H=0.95+"WATER DIMER STRUCTURE 1 (NON-PLANAR OPEN CS)" HWT=15
      O     1.39618616 +0   0.04797740 +0   0.02965460 +0
      O    -1.39618616 +0  -0.04797740 +0   0.02965460 +0
      H     2.19233376 +0  -0.23480630 +0  -0.42251270 +0
      H     0.78993552 +0  -0.69414950 +0  -0.04812660 +0
      H    -2.19233376 +0   0.23480630 +0  -0.42251270 +0
      H    -0.78993552 +0   0.69414950 +0  -0.04812660 +0