03 Water ... MeNH2 (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:
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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 2.184000217 0.101210727 0.005615243 H 2.479364648 -0.451427248 -0.789175620 H 2.494080712 -0.409510364 0.822474736 C 2.843335494 1.409574692 -0.034626395 H 2.532793072 1.991299652 0.829889025 H 3.934644784 1.370279720 -0.043582064 H 2.516623222 1.945492161 -0.922450207 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.87 |