19 chlorobenzenezene ... acetoneFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset 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:
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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.. |
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 |