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19 chlorobenzenezene ... acetone

From Dataset: X40: Noncovalent interactions of halogenated molecules

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum)

Tags: X-bond,chlorine


Structure:

22

C   -0.453743740   0.000182739   1.059200327
C    0.583994572  -0.000028402   1.988244810
C    1.911123808  -0.000142760   1.563951774
C    2.200015462  -0.000060948   0.200857138
C    1.171852556   0.000151689  -0.738466754
H   -1.486276324   0.000268975   1.377240603
H    0.351319424  -0.000103142   3.044291019
H    2.712830438  -0.000290390   2.288837764
H    3.227238082  -0.000162856  -0.136887263
H    1.383274700   0.000214894  -1.797905634
C   -0.149841459   0.000281008  -0.299799844
Cl   -1.432288391   0.000559697  -1.466414983
O   -3.696572914   0.000152987  -3.618617550
C   -4.843989757   0.001944155  -3.211415447
C   -6.003097569  -0.000552348  -4.185876962
C   -5.132206123   0.006671195  -1.725263930
H   -5.917763280   0.873303070  -4.829393925
H   -5.918845591  -0.878698982  -4.823653257
H   -6.973224937   0.001637767  -3.699032662
H   -6.193070441   0.008055248  -1.495292581
H   -4.662540213  -0.867116113  -1.276801052
H   -4.661407822   0.882569128  -1.282156770

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.489
SCS-MI-CCSD/CBS yes -1.506
SCS-CCSD/CBS yes -1.466
CCSD/CBS yes -1.146
MP2.5/CBS yes -1.405
MP3/CBS yes -1.212
SCS-MI-MP2/CBS yes -1.279
SCS-MP2/CBS yes -1.076
MP2/CBS yes -1.598
MP2/TZ yes -0.948
MP2/aDZ yes -1.246
BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP no -1.313
PM6-D3H4X/N/A no -1.28