34 HCl ... methanolFrom 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:
8
Cl 0.377733920 -0.000000483 0.006430557 H 0.049409273 -0.000001882 1.255616511 O -0.222171001 0.000007107 3.082519813 H -1.034384448 -0.000005361 3.593737797 C 0.882609855 0.000001116 3.981271022 H 1.779241003 -0.000000402 3.370105894 H 0.890969395 0.888981441 4.610910354 H 0.890965051 -0.888981553 4.610907087 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.3 | |
| SCS-MI-CCSD/CBS | yes | -6.293 | |
| SCS-CCSD/CBS | yes | -6.031 | |
| CCSD/CBS | yes | -5.944 | |
| MP2.5/CBS | yes | -6.525 | |
| MP3/CBS | yes | -6.194 | |
| SCS-MI-MP2/CBS | yes | -6.984 | |
| SCS-MP2/CBS | yes | -5.982 | |
| MP2/CBS | yes | -6.857 | |
| MP2/TZ | yes | -6.113 | |
| MP2/aDZ | yes | -5.974 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -6.437 | |
| PM6-D3H4X/N/A | no | -5.89 |