20 AcOH ... AcOH (1.25)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 1.25) 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 3.222542615 1.110336186 0.274498927 O 2.518924250 0.137021698 0.034711325 O 2.750116281 2.312771574 0.562277398 H 1.756327741 2.279873340 0.547876894 C 4.719255063 1.064433440 0.272534532 H 5.056834627 0.063114247 0.035009037 H 5.100753608 1.774786379 -0.456934366 H 5.090771374 1.367127957 1.248589893 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -14.56 |