14 bromomethane ... 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,bromine Structure:
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C 0.081577546 -0.079576968 -0.122248507 Br 1.796548323 0.397128500 0.629679005 H 0.013255521 -1.160016154 -0.156779811 H -0.692267287 0.331402893 0.514488442 H 0.018180933 0.339827727 -1.118895585 O 4.855012535 0.847915867 1.349033039 C 5.324414120 0.241999249 0.411201439 H 6.411534668 0.146524254 0.268747940 H 4.686070972 -0.241736004 -0.342833789 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.722 | |
| SCS-MI-CCSD/CBS | yes | -1.772 | |
| SCS-CCSD/CBS | yes | -1.729 | |
| CCSD/CBS | yes | -1.452 | |
| MP2.5/CBS | yes | -1.691 | |
| MP3/CBS | yes | -1.512 | |
| SCS-MI-MP2/CBS | yes | -1.596 | |
| SCS-MP2/CBS | yes | -1.401 | |
| MP2/CBS | yes | -1.871 | |
| MP2/TZ | yes | -1.172 | |
| MP2/aDZ | yes | -1.394 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.564 | |
| PM6-D3H4X/N/A | no | -1.53 |