06 MeOH ... MeNH2 (1.25)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 1.25) Tags: h-bond Structure:
13
O -0.706920192 0.045830367 0.006386104 H 0.265623615 0.071710143 0.001339293 C -1.076670667 -1.313915813 0.001614280 H -2.162923576 -1.363195770 0.005865424 H -0.723405945 -1.844651676 -0.887743498 H -0.716079778 -1.852820828 0.883079775 N 2.723585907 -0.065598835 -0.004600611 H 3.094205459 0.442177671 0.788531780 H 3.094328747 0.398739732 -0.823859445 C 3.201337843 -1.451632282 0.032860594 H 2.809453006 -1.985657559 -0.829331135 H 4.288048999 -1.558367450 0.035895089 H 2.809211442 -1.938362451 0.922492741 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.5 |