38 HCl ... 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),chlorine Structure:
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Cl -0.107209379 -0.167310542 -0.020023104 H 0.009530218 0.008128887 1.304817825 N 0.065505431 0.069212229 2.980516721 H 1.017174917 0.090660584 3.323272637 C -0.621666375 -1.143104238 3.441045492 H -1.635399136 -1.140501949 3.050017598 H -0.113160069 -2.010960360 3.030175196 H -0.663681534 -1.241291225 4.525847684 H -0.392131755 0.896265391 3.341308529 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -11.419 | |
| SCS-MI-CCSD/CBS | yes | -11.338 | |
| SCS-CCSD/CBS | yes | -10.853 | |
| CCSD/CBS | yes | -10.648 | |
| MP2.5/CBS | yes | -12.011 | |
| MP3/CBS | yes | -11.219 | |
| SCS-MI-MP2/CBS | yes | -12.889 | |
| SCS-MP2/CBS | yes | -11.067 | |
| MP2/CBS | yes | -12.803 | |
| MP2/TZ | yes | -11.418 | |
| MP2/aDZ | yes | -11.218 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -12.688 | |
| PM6-D3H4X/N/A | no | -8.21 |