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22 benCl ... Nm3 0.90

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 0.9)

Tags: X-bond, chlorine


Structure:

25

C   -0.235164025   0.002086093   0.132755180
C   -0.238177601   0.001189285   1.525603690
C    0.955845752  -0.002137887   2.242723198
C    2.165456711  -0.004625136   1.552251769
C    2.182877035  -0.003791485   0.158976860
C    0.981045016  -0.000426079  -0.546038572
Cl   -1.748955125   0.004260493   2.378483547
H    0.930822557  -0.002763332   3.322933540
H    3.093652555  -0.007217456   2.107162249
H    3.124112655  -0.005745788  -0.372313104
H    0.985592531   0.000253534  -1.627466794
H   -1.172880264   0.004699747  -0.404018294
N   -4.193987373   0.003427459   3.774641130
C   -5.022077154  -1.074142368   3.269076667
C   -3.904387661  -0.203059911   5.180306308
C   -4.855359396   1.279091875   3.580259271
H   -4.817600464  -0.219988570   5.797272517
H   -3.384357747  -1.150449383   5.312687153
H   -3.260722927   0.596369690   5.543801096
H   -5.816862440   1.337513141   4.115965766
H   -4.214547716   2.083203876   3.938299843
H   -5.044462296   1.436768139   2.519672262
H   -5.992035512  -1.135340091   3.789002728
H   -5.211870731  -0.924242009   2.207473570
H   -4.505515487  -2.024258986   3.395084607

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.682