09 MeNH2 ... MeOH (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:
13
N -0.893451216 -0.043844322 -0.042997455 H 0.096948261 -0.256059448 -0.071069928 H -1.368438791 -0.933390652 0.033837726 C -1.175782475 0.757907695 1.145237192 H -2.241626604 0.972216010 1.195024643 H -0.880789552 0.304246738 2.097209096 H -0.663005722 1.714329397 1.060809164 O 2.234624735 -0.052228331 0.025572236 H 2.516650854 0.317720434 -0.814291844 C 2.620538583 0.859355930 1.045008398 H 2.297355534 0.429723257 1.988074942 H 3.701593821 0.998439399 1.084048365 H 2.142064021 1.832953775 0.929831863 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.04 |