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24 benI ... Nm3 1.05

From Dataset: X40x10: Dissociation curves for the X40 data set

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

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05)

Tags: X-bond, iodine


Structure:

25

C    1.037288000   0.000539000  -0.582102000
C   -0.176487000  -0.000271000   0.102715000
C   -0.183174000  -0.000518000   1.498133000
C    1.019880000   0.000040000   2.205172000
C    2.228616000   0.000848000   1.511505000
C    2.241753000   0.001096000   0.118273000
I   -2.004073000  -0.001696000   2.534377000
H    1.013157000  -0.000135000   3.286244000
H    3.159115000   0.001279000   2.063225000
H    3.181398000   0.001715000  -0.416415000
H    1.038283000   0.000729000  -1.663869000
H   -1.109304000  -0.000688000  -0.443732000
N   -4.733980321  -0.001991059   4.090943383
C   -5.583636321   1.033078941   3.529837383
C   -5.353452321  -1.306107059   3.936958383
C   -4.461999321   0.268550941   5.491255383
H   -5.380603321   0.283636941   6.097384383
H   -3.798425321  -0.497351059   5.889350383
H   -3.968766321   1.234353941   5.587897383
H   -6.560269321   1.087494941   4.034508383
H   -5.092215321   2.000081941   3.623408383
H   -5.752104321   0.834516941   2.472673383
H   -6.318217321  -1.372228059   4.462630383
H   -5.521448321  -1.508625059   2.880484383
H   -4.691279321  -2.074453059   4.332573383

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.461