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55 Benzene ... MeOH (OH-pi) (0.95)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.95)

Tags: mixed


Structure:

18

C    0.759749176   1.031275058   0.373772394
H    1.435016257   1.875664269   0.374704616
C    1.266617787  -0.267362341   0.421273076
H    2.334915967  -0.429180190   0.459432338
C    0.395320544  -1.355991164   0.424905109
H    0.788661934  -2.362492586   0.463035490
C   -0.982205637  -1.146654408   0.381270236
H   -1.657656316  -1.991140192   0.385121003
C   -1.489346115   0.151149791   0.337572337
H   -2.557947039   0.313750489   0.307719001
C   -0.618775155   1.240331207   0.333883729
H   -1.011761615   2.247106897   0.304369215
O    0.057178290   0.311852365   3.561980952
H    0.143278505   0.361725456   2.604787407
C   -0.838972309  -0.745761708   3.845035991
H   -0.934693003  -0.802496292   4.925972127
H   -1.831121897  -0.574063968   3.421245787
H   -0.472511991  -1.708802777   3.482124475

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.05