20 AcOH ... AcOH (1.05)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 1.05) Tags: h-bond Structure:
16
C -1.061709204 1.297140572 0.292060003 O -0.358161116 2.270458613 0.531812668 O -0.589303516 0.094917758 0.003788813 H 0.404435659 0.127722621 0.018411838 C -2.558427798 1.342549823 0.296257320 H -2.895997978 2.347464002 0.518316340 H -2.932889278 1.022390451 -0.672995551 H -2.937211960 0.644910433 1.039557084 C 2.884240499 1.108839153 0.271909953 O 2.180622134 0.135524665 0.032122351 O 2.411814165 2.311274541 0.559688424 H 1.418025625 2.278376307 0.545287920 C 4.380952947 1.062936407 0.269945558 H 4.718532511 0.061617214 0.032420063 H 4.762451492 1.773289346 -0.459523340 H 4.752469258 1.365630924 1.246000919 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.72 |