21 AcNH2 ... AcNH2 (0.90)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 0.9) 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 2.608502987 1.060337754 0.123708044 O 2.024081224 0.086317318 -0.356022922 N 1.964415423 2.145080977 0.591554598 H 0.944310055 2.189518761 0.557253281 H 2.482439489 2.913042177 0.971675248 C 4.115502169 1.084622134 0.208933129 H 4.507373233 1.984271650 0.676117139 H 4.519058363 0.997077097 -0.796847180 H 4.443280931 0.214047230 0.771113467 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -14.93 |