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H3CBr…OCH2

From Dataset: Small Halogen Bonding Complexes

Dataset reference: Riley, K.E., Hobza, P., J. Chem. Theory Coput., 4, 232-242 (2008)

Optimization level: MP2/cc-pVTZ




Structure:

9

C       -0.0001938980     0.0240860851    -5.1865407023
H        1.0406164978     0.0599040235    -5.5266851274
H       -0.5193435720    -0.8363564165    -5.6232364513
H       -0.5201260167     0.9556051919    -5.4360151753
Br      -0.0033920606    -0.1841870769    -3.2490857014
O       -0.0021197872    -0.0310715428     0.0319847583
C        0.0027039799     1.1899928305     0.1275491381
H        0.0074847010     1.8405491151    -0.7730059987
H        0.0026981552     1.7000777898     1.1163232594


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Energies:

method counterpoise corrected remark value
CCSD(T)/aug-cc-pVDZ yes -1.32
CCSD(T)/aug-cc-pVTZ yes -1.57
CCSD(T)/aug-cc-pVQZ yes -1.65