22 benCl ... Nm3 0.90From Dataset: X40x10: Dissociation curves for the X40 data setDataset 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:
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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 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.682 |