21 AcNH2 ... AcNH2 (2.00)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 2.0) 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 4.798175309 1.105743114 0.259993303 O 4.213753546 0.131722678 -0.219737663 N 4.154087745 2.190486337 0.727839857 H 3.133982377 2.234924121 0.693538540 H 4.672111811 2.958447537 1.107960507 C 6.305174491 1.130027494 0.345218388 H 6.697045555 2.029677010 0.812402398 H 6.708730685 1.042482457 -0.660561921 H 6.632953253 0.259452590 0.907398726 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3 |