37 HF ... methylamine 0.85From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.85) Tags: H-bond(X-O), chlorine Structure:
9
F -0.071729041 -0.108855435 0.260652232 H -0.003218488 -0.010570213 1.202783243 N 0.044899725 0.040076644 2.658320207 H 0.999714193 0.072677686 2.990800649 C -0.630928276 -1.153722843 3.182656017 H -1.653795568 -1.167626355 2.817142057 H -0.131918304 -2.038125075 2.796835555 H -0.648928339 -1.210586195 4.271480013 H -0.404200857 0.875672642 3.009463355 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.969 |