28 iodomethane ... benzeneFrom 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-π,iodine Structure:
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H 0.022106668 0.337720036 0.044305376 C 0.026919353 0.297157256 1.127793236 C 1.232420009 0.374285365 1.823206501 C 1.238505395 0.318303850 3.215636232 C 0.039447508 0.184540972 3.913255170 C -1.166219961 0.107113476 3.218629152 C -1.172980038 0.163913404 1.825514693 H 2.165532440 0.474316067 1.280310128 H 2.176629361 0.375131147 3.756175076 H 0.044716980 0.137040660 4.996380563 H -2.098861603 -0.000562861 3.760947121 H -2.110703107 0.101604635 1.284610113 I -0.205324409 -3.368518313 1.883768735 C 0.069196850 -5.471929013 1.872749216 H 0.073601070 -5.805636321 0.839825880 H 1.018048659 -5.689860688 2.352917164 H -0.752874404 -5.922024645 2.420412903 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.483 | |
SCS-MI-CCSD/CBS | yes | -2.589 | |
SCS-CCSD/CBS | yes | -2.56 | |
CCSD/CBS | yes | -1.963 | |
MP2.5/CBS | yes | -2.771 | |
MP3/CBS | yes | -1.991 | |
SCS-MI-MP2/CBS | yes | -2.769 | |
SCS-MP2/CBS | yes | -2.518 | |
MP2/CBS | yes | -3.551 | |
MP2/TZ | yes | -2.608 | |
MP2/aDZ | yes | -2.814 | |
BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.108 | |
PM6-D3H4X/N/A | no | -3.5 |