Accuracy
2 Circumcoronene GC base pair
90 2 Circumcoronene GC base pair
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -31.3 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
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2 Circumcoronene GC base pair
H=-31.29+"2 Circumcoronene GC base pair separated.mop" HR=CCSDT HWT=5
C -2.99700000 +0 2.28200000 +0 -1.32100000 +0
C -5.08600000 +0 2.10900000 +0 -0.09000000 +0
C -4.42000000 +0 2.18100000 +0 1.09100000 +0
C -2.98800000 +0 2.28300000 +0 1.03300000 +0
C 1.16900000 +0 2.37500000 +0 1.01800000 +0
C 1.17400000 +0 2.41300000 +0 -1.46300000 +0
C 3.12600000 +0 2.36500000 +0 -0.40600000 +0
C 2.58800000 +0 2.37400000 +0 0.88800000 +0
C 4.69800000 +0 2.28700000 +0 1.15700000 +0
N -4.40300000 +0 2.16600000 +0 -1.26600000 +0
N -2.33000000 +0 2.34200000 +0 -0.14000000 +0
N -2.25700000 +0 2.32100000 +0 2.15300000 +0
N 0.53700000 +0 2.40100000 +0 -0.24200000 +0
N 2.49800000 +0 2.38800000 +0 -1.59700000 +0
N 3.58700000 +0 2.32600000 +0 1.84900000 +0
N 4.48700000 +0 2.32000000 +0 -0.21400000 +0
N 0.39600000 +0 2.47100000 +0 -2.56600000 +0
O -2.45400000 +0 2.31100000 +0 -2.43600000 +0
O 0.48200000 +0 2.34000000 +0 2.05900000 +0
H -4.87100000 +0 2.03900000 +0 -2.15600000 +0
H -6.16000000 +0 1.98700000 +0 -0.15800000 +0
H -4.95000000 +0 2.11800000 +0 2.03200000 +0
H -2.70900000 +0 2.17100000 +0 3.04400000 +0
H -1.21200000 +0 2.33100000 +0 2.11200000 +0
H -0.50900000 +0 2.39000000 +0 -0.22200000 +0
H 5.69500000 +0 2.22400000 +0 1.56900000 +0
H 5.17900000 +0 2.21400000 +0 -0.94500000 +0
H 0.87000000 +0 2.33000000 +0 -3.44700000 +0
H -0.63000000 +0 2.38300000 +0 -2.52900000 +0
C 6.16300000 +0 -0.98100000 +0 1.03500000 +0
C 5.79100000 +0 -0.98100000 +0 2.34900000 +0
C 4.41200000 +0 -0.94900000 +0 2.73600000 +0
C 3.41800000 +0 -0.94200000 +0 1.70900000 +0
C 3.80400000 +0 -0.95400000 +0 0.34100000 +0
C 5.18900000 +0 -0.94700000 +0 -0.01700000 +0
C 2.81400000 +0 -0.90900000 +0 -0.67500000 +0
C 5.54600000 +0 -0.89300000 +0 -1.37100000 +0
C 4.58300000 +0 -0.83400000 +0 -2.38900000 +0
C 3.19600000 +0 -0.85300000 +0 -2.04000000 +0
C 4.93500000 +0 -0.75300000 +0 -3.77700000 +0
C 3.98100000 +0 -0.69600000 +0 -4.75100000 +0
C 2.58300000 +0 -0.72800000 +0 -4.43300000 +0
C 2.20300000 +0 -0.81800000 +0 -3.05700000 +0
C 0.82700000 +0 -0.85000000 +0 -2.70900000 +0
C 0.44300000 +0 -0.91700000 +0 -1.33900000 +0
C 1.43200000 +0 -0.91200000 +0 -0.32400000 +0
C 2.04300000 +0 -0.93200000 +0 2.06100000 +0
C 1.04900000 +0 -0.92900000 +0 1.04200000 +0
C -0.32500000 +0 -0.94700000 +0 1.39100000 +0
C -1.31500000 +0 -0.97300000 +0 0.37700000 +0
C -0.93200000 +0 -0.93900000 +0 -0.98800000 +0
C -0.16600000 +0 -0.82700000 +0 -3.72300000 +0
C -1.54300000 +0 -0.88100000 +0 -3.37300000 +0
C -1.92600000 +0 -0.95600000 +0 -2.00900000 +0
C 1.58800000 +0 -0.68400000 +0 -5.41800000 +0
C 0.22400000 +0 -0.73800000 +0 -5.09600000 +0
C -2.54600000 +0 -0.86500000 +0 -4.39200000 +0
C -3.89600000 +0 -0.93600000 +0 -4.02600000 +0
C -4.29500000 +0 -1.01700000 +0 -2.68600000 +0
C -3.30100000 +0 -1.01000000 +0 -1.65700000 +0
C -2.69600000 +0 -1.03100000 +0 0.72800000 +0
C -3.68500000 +0 -1.07500000 +0 -0.28900000 +0
C -0.80400000 +0 -0.71600000 +0 -6.09600000 +0
C -2.12500000 +0 -0.78000000 +0 -5.76000000 +0
C -5.06900000 +0 -1.14300000 +0 0.07000000 +0
C -6.04200000 +0 -1.16300000 +0 -0.98200000 +0
C -5.67300000 +0 -1.09500000 +0 -2.29700000 +0
C -5.42600000 +0 -1.16000000 +0 1.42500000 +0
C -4.46600000 +0 -1.08600000 +0 2.44400000 +0
C -3.07900000 +0 -1.02400000 +0 2.09500000 +0
C -2.08600000 +0 -0.96500000 +0 3.11200000 +0
C -0.71100000 +0 -0.91900000 +0 2.76200000 +0
C 0.28100000 +0 -0.88500000 +0 3.77600000 +0
C 1.65800000 +0 -0.88700000 +0 3.42500000 +0
C 2.66000000 +0 -0.86900000 +0 4.44400000 +0
C 4.01200000 +0 -0.90800000 +0 4.07700000 +0
C 2.23800000 +0 -0.81600000 +0 5.81300000 +0
C -0.11100000 +0 -0.84100000 +0 5.15100000 +0
C 0.91600000 +0 -0.79900000 +0 6.15100000 +0
C -2.46900000 +0 -0.91900000 +0 4.49000000 +0
C -1.47500000 +0 -0.85000000 +0 5.47600000 +0
C -4.82000000 +0 -1.04500000 +0 3.83300000 +0
C -3.86700000 +0 -0.95800000 +0 4.80800000 +0
H 7.21600000 +0 -0.99900000 +0 0.76300000 +0
H 6.54700000 +0 -0.99700000 +0 3.13100000 +0
H 6.60100000 +0 -0.89000000 +0 -1.64100000 +0
H 5.98900000 +0 -0.73700000 +0 -4.04100000 +0
H 4.27000000 +0 -0.63000000 +0 -5.79800000 +0
H 1.88100000 +0 -0.61600000 +0 -6.46400000 +0
H -4.65600000 +0 -0.93300000 +0 -4.80500000 +0
H -0.50700000 +0 -0.65000000 +0 -7.14000000 +0
H -2.88800000 +0 -0.76500000 +0 -6.53500000 +0
H -7.09400000 +0 -1.23000000 +0 -0.71200000 +0
H -6.43000000 +0 -1.11200000 +0 -3.07800000 +0
H -6.48000000 +0 -1.21000000 +0 1.69300000 +0
H 4.77100000 +0 -0.89700000 +0 4.85600000 +0
H 3.00200000 +0 -0.78800000 +0 6.58700000 +0
H 0.61800000 +0 -0.75800000 +0 7.19600000 +0
H -1.76900000 +0 -0.81500000 +0 6.52300000 +0
H -5.87300000 +0 -1.08700000 +0 4.09900000 +0
H -4.15800000 +0 -0.92600000 +0 5.85600000 +0