37 HF ... methylamine 0.95From 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 0.95) Tags: H-bond(X-O), chlorine Structure:
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F -0.071729041 -0.108855435 0.260652232 H -0.003218488 -0.010570213 1.202783243 N 0.050560303 0.046034689 2.829548099 H 1.005374771 0.078635731 3.162028541 C -0.625267698 -1.147764798 3.353883909 H -1.648134990 -1.161668310 2.988369949 H -0.126257726 -2.032167030 2.968063447 H -0.643267761 -1.204628150 4.442707905 H -0.398540279 0.881630687 3.180691247 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -14.123 |