46 Peptide ... Pentane (0.95)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 0.95) 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 2.654155849 0.458189007 4.777090617 H 2.770995133 1.212604902 3.998345793 H 2.568045478 0.983075330 5.728746674 H 3.566247291 -0.136052901 4.803898626 C 1.425883624 -0.405198504 4.519539067 H 1.331314271 -1.150652506 5.312589902 H 1.542303754 -0.958662832 3.585695264 C 0.143345778 0.413415444 4.454237716 H 0.031775459 0.991150327 5.377321360 H 0.222579926 1.146230352 3.644585063 C -1.101010511 -0.436919790 4.237357818 H -1.191812476 -1.151406277 5.058775043 H -0.973203505 -1.025857520 3.327143365 C -2.367849006 0.403371716 4.147243092 H -2.300935770 1.110422698 3.319473859 H -3.253191223 -0.212645775 3.993410185 H -2.518205049 0.979582806 5.060462686 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.21 |