21 AcNH2 ... AcNH2 (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:
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 3.257700697 1.073799611 0.164114125 O 2.673278934 0.099779175 -0.315616841 N 2.613613133 2.158542834 0.631960679 H 1.593507765 2.202980618 0.597659362 H 3.131637199 2.926504034 1.012081329 C 4.764699879 1.098083991 0.249339210 H 5.156570943 1.997733507 0.716523220 H 5.168256073 1.010538954 -0.756441099 H 5.092478641 0.227509087 0.811519548 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -12.42 |