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28 iodomethane ... benzene

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-π,iodine


Structure:

17

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

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Energies:

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