21 AcNH2 ... AcNH2 (1.00)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 1.0) 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 2.793888264 1.064181930 0.135246428 O 2.209466501 0.090161494 -0.344484538 N 2.149800700 2.148925153 0.603092982 H 1.129695332 2.193362937 0.568791665 H 2.667824766 2.916886353 0.983213632 C 4.300887446 1.088466310 0.220471513 H 4.692758510 1.988115826 0.687655523 H 4.704443640 1.000921273 -0.785308796 H 4.628666208 0.217891406 0.782651851 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -16.26 |