21 AcNH2 ... AcNH2 (1.10)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 1.1) 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 2.979473110 1.068030244 0.146797233 O 2.395051347 0.094009808 -0.332933733 N 2.335385546 2.152773467 0.614643787 H 1.315280178 2.197211251 0.580342470 H 2.853409612 2.920734667 0.994764437 C 4.486472292 1.092314624 0.232022318 H 4.878343356 1.991964140 0.699206328 H 4.890028486 1.004769587 -0.773757991 H 4.814251054 0.221739720 0.794202656 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -15.26 |