20 AcOH ... AcOH (1.50)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 1.5) 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 3.645420260 1.112207477 0.277735144 O 2.941801895 0.138892989 0.037947542 O 3.172993926 2.314642865 0.565513615 H 2.179205386 2.281744631 0.551113111 C 5.142132708 1.066304731 0.275770749 H 5.479712272 0.064985538 0.038245254 H 5.523631253 1.776657670 -0.453698149 H 5.513649019 1.368999248 1.251826110 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -9.21 |