03 Water ... 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:
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O -0.687464896 -0.111744327 -0.019625472 H -1.046121544 0.775938208 0.012706845 H 0.274042519 0.025850654 -0.003497262 N 2.787113199 0.125007400 0.008492726 H 3.082477630 -0.427630575 -0.786298137 H 3.097193694 -0.385713691 0.825352219 C 3.446448476 1.433371365 -0.031748912 H 3.135906054 2.015096325 0.832766508 H 4.537757766 1.394076393 -0.040704581 H 3.119736204 1.969288834 -0.919572724 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.92 |