Accuracy
22_phenol_dimer
22 22 Phenol dimer
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -7.0 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
PM7
22 Phenol dimer
H=-7.05+"22_PHENOL_DIMER SEPARATED.MOP" HR=CCSDT HWT=5
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.36173029 +0 0.0000000 +0 0.0000000 +0 1 0 0
H 0.96931690 +0 108.9799596 +0 0.0000000 +0 2 1 0
C 1.39664108 +0 122.9222975 +0 3.7442838 +0 1 2 3
C 1.39332017 +0 119.9335320 +0 -179.7298284 +0 4 1 2
C 1.39223252 +0 120.5593024 +0 -0.1016654 +0 5 4 1
C 1.39441332 +0 119.2666154 +0 -0.0525122 +0 6 5 4
C 1.39067200 +0 120.5653218 +0 0.1654967 +0 7 6 5
H 1.08204977 +0 119.8003669 +0 0.2608768 +0 4 1 2
H 1.08165987 +0 119.2590537 +0 179.8595108 +0 5 4 1
H 1.08063658 +0 120.3511968 +0 -179.9816116 +0 6 5 4
H 1.08158527 +0 120.0967200 +0 -179.9269642 +0 7 6 5
H 1.08103229 +0 121.3431119 +0 179.8849616 +0 8 7 6
O 1.93721009 +0 167.2003109 +0 103.9672343 +0 3 2 1
C 1.37782724 +0 115.7454712 +0 -54.3301753 +0 14 3 2
H 0.96335297 +0 128.4732643 +0 159.1081009 +0 14 3 2
C 1.39234475 +0 117.2202456 +0 29.2400161 +0 15 14 3
C 1.39107085 +0 119.2367821 +0 -179.3471287 +0 17 15 14
C 1.39409890 +0 120.6403445 +0 -0.1493864 +0 18 17 15
C 1.39212658 +0 119.5702172 +0 0.0534868 +0 19 18 17
C 1.39155814 +0 122.0539918 +0 -150.1646153 +0 15 14 3
H 1.08112568 +0 119.4193195 +0 0.5384672 +0 17 15 14
H 1.08104665 +0 119.1969548 +0 179.7718597 +0 18 17 15
H 1.08044122 +0 120.2531920 +0 -179.9814769 +0 19 18 17
H 1.08112612 +0 120.3076615 +0 -179.9879848 +0 20 19 18
H 1.08344856 +0 120.0880505 +0 -0.4708217 +0 21 15 14