15 Peptide ... Peptide (1.10)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1) Tags: h-bond Structure:
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C -0.701502936 -0.290627698 2.406884396 H -1.183295956 0.395647770 3.098874220 H 0.349561571 -0.030321572 2.307833035 H -0.794056854 -1.291605451 2.824039291 C -1.448546246 -0.244876636 1.091815299 O -2.660450004 -0.428479088 1.034345768 N -0.670056563 0.005916557 0.009776912 H 0.326675319 0.122563958 0.141592839 C -1.227054574 0.089793737 -1.319967541 H -2.292024256 -0.106501186 -1.240877562 H -1.077801692 1.079940300 -1.748543540 H -0.776628489 -0.647999190 -1.983372734 C 2.259990967 -2.365034218 0.703471044 H 2.818215771 -3.275037454 0.497563041 H 1.331299109 -2.371563668 0.139145627 H 2.000772038 -2.341587519 1.760412044 C 3.027626909 -1.110622179 0.367234305 O 2.482440266 -0.009185374 0.310261914 N 4.354385122 -1.279435946 0.153486335 H 4.730706422 -2.206681642 0.230243661 C 5.241623306 -0.172969973 -0.135462200 H 4.627430926 0.717839803 -0.215285913 H 5.969037856 -0.033504241 0.661941107 H 5.766613599 -0.332951701 -1.074604536 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -8.1 |