29 Pyridine ... Uracil (pi-pi) (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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N 1.210755335 0.028675778 0.329711113 C 0.611934970 -1.158449011 0.153451764 H 1.251477905 -2.029523404 0.219292947 C -0.751313990 -1.308649559 -0.088834071 H -1.170415774 -2.296869318 -0.213383204 C -1.547867670 -0.169940268 -0.156466912 H -2.611012747 -0.245954694 -0.338755744 C -0.943622374 1.070636117 0.019823098 H -1.518814305 1.984500285 -0.011644028 C 0.427718570 1.116108629 0.257348792 H 0.924694513 2.068051734 0.397547985 N -0.684223014 -0.267372850 3.621980149 H -1.579112033 -0.699236341 3.437376661 C -0.683968128 1.130436942 3.714991150 O -1.723851205 1.758636745 3.600141020 C 0.635526625 1.689518287 3.942554217 H 0.736842991 2.756740457 4.038422398 C 1.705400216 0.870825985 4.014074270 H 2.709279256 1.239490683 4.162500803 N 1.587339075 -0.486467279 3.901519606 H 2.400775069 -1.078654629 3.893351967 C 0.386892138 -1.133699707 3.675137909 O 0.294754891 -2.339117783 3.541558630 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.97 |