20 AcOH ... AcOH (2.00)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 2.0) 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 4.491175549 1.115950060 0.284207579 O 3.787557184 0.142635572 0.044419977 O 4.018749215 2.318385448 0.571986050 H 3.024960675 2.285487214 0.557585546 C 5.987887997 1.070047314 0.282243184 H 6.325467561 0.068728121 0.044717689 H 6.369386542 1.780400253 -0.447225714 H 6.359404308 1.372741831 1.258298545 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.59 |