20 AcOH ... AcOH (1.00)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 1.0) 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 2.799564974 1.108464452 0.271261944 O 2.095946609 0.135149964 0.031474342 O 2.327138640 2.310899840 0.559040415 H 1.333350100 2.278001606 0.544639911 C 4.296277422 1.062561706 0.269297549 H 4.633856986 0.061242513 0.031772054 H 4.677775967 1.772914645 -0.460171349 H 4.667793733 1.365256223 1.245352910 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -19.09 |