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24 benI ... Nm3 1.50

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 1.5)

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   -5.903903371  -0.002117509   4.758022033
C   -6.753559371   1.032952491   4.196916033
C   -6.523375371  -1.306233509   4.604037033
C   -5.631922371   0.268424491   6.158334033
H   -6.550526371   0.283510491   6.764463033
H   -4.968348371  -0.497477509   6.556429033
H   -5.138689371   1.234227491   6.254976033
H   -7.730192371   1.087368491   4.701587033
H   -6.262138371   1.999955491   4.290487033
H   -6.922027371   0.834390491   3.139752033
H   -7.488140371  -1.372354509   5.129709033
H   -6.691371371  -1.508751509   3.547563033
H   -5.861202371  -2.074579509   4.999652033

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.329