Accuracy
03_formic_acid_dimer
3 03 Formic acid dimer
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Geometry from the BEGDB - the Benchmark Energy and Geometry Database
ΔHf: -18.6 kcal/mol, REF: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
PM7
03 Formic acid dimer
H=-18.61+"03_FORMIC_ACID_DIMER SEPARATED.MOP" HR=CCSDT HWT=0.10
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.31433479 +0 0.0000000 +0 0.0000000 +0 1 0 0
O 1.22071859 +0 126.4276786 +0 0.0000000 +0 1 2 0
H 1.09345945 +0 111.6680305 +0 180.0000000 +0 1 2 3
H 0.99501130 +0 109.4474737 +0 0.0000000 +0 2 1 3
C 2.56154477 +0 156.8418139 +0 0.0000000 +0 5 2 1
O 1.31433479 +0 93.7107124 +0 0.0000000 +0 6 5 2
O 1.22071859 +0 32.7169662 +0 180.0000000 +0 6 5 2
H 1.09345945 +0 154.6212571 +0 180.0000000 +0 6 5 2
H 0.99501130 +0 109.4474737 +0 0.0000000 +0 7 6 5