13 chloromethane ... fmdh 1.25From 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 1.25) Tags: X-bond, chlorine Structure:
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C 0.179810349 -0.077197552 -0.118024640 Cl 1.722679479 0.399031247 0.628076100 H 0.130360699 -1.159076002 -0.155096513 H -0.630477191 0.314338739 0.485507040 H 0.134959164 0.335748179 -1.118887999 O 5.872366780 1.023567349 1.624238772 C 6.169321453 0.385025626 0.639179324 H 7.219057690 0.201214648 0.362386061 H 5.404946988 -0.041961777 -0.026161112 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.419 |