20 AcOH ... AcOH (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: 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 2.968816028 1.109213411 0.272557196 O 2.265197663 0.135898923 0.032769594 O 2.496389694 2.311648799 0.560335667 H 1.502601154 2.278750565 0.545935163 C 4.465528476 1.063310665 0.270592801 H 4.803108040 0.061991472 0.033067306 H 4.847027021 1.773663604 -0.458876097 H 4.837044787 1.366005182 1.246648162 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -17.94 |