21 AcNH2 ... AcNH2 (0.95)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 0.95) 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 2.701245518 1.062260877 0.129480341 O 2.116823755 0.088240441 -0.350250625 N 2.057157954 2.147004100 0.597326895 H 1.037052586 2.191441884 0.563025578 H 2.575182020 2.914965300 0.977447545 C 4.208244700 1.086545257 0.214705426 H 4.600115764 1.986194773 0.681889436 H 4.611800894 0.999000220 -0.791074883 H 4.536023462 0.215970353 0.776885764 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -16.03 |