13 chloromethane ... formaldehydeFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) 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 4.897505466 0.876848804 1.390216211 C 5.194460139 0.238307081 0.405156763 H 6.244196376 0.054496103 0.128363500 H 4.430085674 -0.188680322 -0.260183673 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.17 | |
| SCS-MI-CCSD/CBS | yes | -1.211 | |
| SCS-CCSD/CBS | yes | -1.18 | |
| CCSD/CBS | yes | -0.957 | |
| MP2.5/CBS | yes | -1.124 | |
| MP3/CBS | yes | -1.008 | |
| SCS-MI-MP2/CBS | yes | -1.029 | |
| SCS-MP2/CBS | yes | -0.876 | |
| MP2/CBS | yes | -1.241 | |
| MP2/TZ | yes | -0.641 | |
| MP2/aDZ | yes | -0.832 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.027 | |
| PM6-D3H4X/N/A | no | -0.74 |