21 AcNH2 ... AcNH2 (1.50)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 1.5) Tags: h-bond Structure:
18
C -1.309749745 1.180176173 -0.025170341 O -0.725300438 2.155147669 0.452713346 N -0.665621156 0.095054696 -0.491994491 H 0.354582662 0.051448166 -0.459309217 H -1.183627037 -0.673599692 -0.870756096 C -2.816719340 1.155998649 -0.110605975 H -3.220628949 1.262541455 0.893082386 H -3.209427538 0.248634016 -0.561900090 H -3.143158132 2.016595633 -0.688893115 C 3.721413337 1.083415223 0.192975611 O 3.136991574 0.109394787 -0.286755355 N 3.077325773 2.168158446 0.660822165 H 2.057220405 2.212596230 0.626520848 H 3.595349839 2.936119646 1.040942815 C 5.228412519 1.107699603 0.278200696 H 5.620283583 2.007349119 0.745384706 H 5.631968713 1.020154566 -0.727579613 H 5.556191281 0.237124699 0.840381034 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8 |