46 Peptide ... Pentane (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: dispersion Structure:
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C 1.372190931 1.012477363 0.970824683 H 0.952176233 2.014049548 1.033117247 H 1.947421697 0.926515596 0.050717756 H 2.051702084 0.851825168 1.802952467 C 0.326737060 -0.077647271 0.988198764 O 0.618821276 -1.252481304 1.171281257 N -0.950028843 0.344886797 0.773914914 H -1.104671561 1.322025495 0.606112159 C -2.059854399 -0.577368949 0.680153489 H -1.669356016 -1.566796005 0.897184251 H -2.834591759 -0.331380325 1.403661394 H -2.490970503 -0.578924829 -0.319939259 C 2.686357972 0.480728608 5.154314154 H 2.803197256 1.235144503 4.375569330 H 2.600247601 1.005614931 6.105970211 H 3.598449414 -0.113513300 5.181122163 C 1.458085747 -0.382658903 4.896762604 H 1.363516394 -1.128112905 5.689813439 H 1.574505877 -0.936123231 3.962918801 C 0.175547901 0.435955045 4.831461253 H 0.063977582 1.013689928 5.754544897 H 0.254782049 1.168769953 4.021808600 C -1.068808388 -0.414380189 4.614581355 H -1.159610353 -1.128866676 5.435998580 H -0.941001382 -1.003317919 3.704366902 C -2.335646883 0.425911317 4.524466629 H -2.268733647 1.132962299 3.696697396 H -3.220989100 -0.190106174 4.370633722 H -2.486002926 1.002122407 5.437686223 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.73 |