21 AcNH2 ... AcNH2 (1.05)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 1.05) 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 2.886730580 1.066107122 0.141024936 O 2.302308817 0.092086686 -0.338706030 N 2.242643016 2.150850345 0.608871490 H 1.222537648 2.195288129 0.574570173 H 2.760667082 2.918811545 0.988992140 C 4.393729762 1.090391502 0.226250021 H 4.785600826 1.990041018 0.693434031 H 4.797285956 1.002846465 -0.779530288 H 4.721508524 0.219816598 0.788430359 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -15.94 |