20 AcOH ... AcOH (0.95)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 0.95) 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 2.715089441 1.108090636 0.270615466 O 2.011471076 0.134776148 0.030827864 O 2.242663107 2.310526024 0.558393937 H 1.248874567 2.277627790 0.543993433 C 4.211801889 1.062187890 0.268651071 H 4.549381453 0.060868697 0.031125576 H 4.593300434 1.772540829 -0.460817827 H 4.583318200 1.364882407 1.244706432 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -18.79 |