37 HF ... methylamineFrom 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: H-bond(X-O),fluorine Structure:
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F -0.071729041 -0.108855435 0.260652232 H -0.003218488 -0.010570213 1.202783243 N 0.052011732 0.047562391 2.873452643 H 1.006826200 0.080163433 3.205933085 C -0.623816269 -1.146237096 3.397788453 H -1.646683561 -1.160140608 3.032274493 H -0.124806297 -2.030639328 3.011967991 H -0.641816332 -1.203100448 4.486612449 H -0.397088850 0.883158389 3.224595791 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -14.318 | |
| SCS-MI-CCSD/CBS | yes | -14.187 | |
| SCS-CCSD/CBS | yes | -13.826 | |
| CCSD/CBS | yes | -13.84 | |
| MP2.5/CBS | yes | -14.294 | |
| MP3/CBS | yes | -14.074 | |
| SCS-MI-MP2/CBS | yes | -14.908 | |
| SCS-MP2/CBS | yes | -13.578 | |
| MP2/CBS | yes | -14.513 | |
| MP2/TZ | yes | -12.759 | |
| MP2/aDZ | yes | -13.21 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -15.041 | |
| PM6-D3H4X/N/A | no | -2.9 |