20 AcOH ... AcOH (0.90)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 0.9) 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 2.630513912 1.107716378 0.269968222 O 1.926895547 0.134401890 0.030180620 O 2.158087578 2.310151766 0.557746693 H 1.164299038 2.277253532 0.543346189 C 4.127226360 1.061813632 0.268003827 H 4.464805924 0.060494439 0.030478332 H 4.508724905 1.772166571 -0.461465071 H 4.498742671 1.364508149 1.244059188 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -17.45 |