04 methane ... I2From 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: dispersion,iodine Structure:
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C -0.032603000 -0.245329000 -0.035933000 I -2.421008954 -2.638344596 -1.211091634 I -4.195887954 -4.415349596 -2.083913634 H -0.980553000 0.254481000 -0.212468000 H -0.160128000 -1.020226000 0.714308000 H 0.692193000 0.480189000 0.320357000 H 0.328323000 -0.685520000 -0.960895000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.346 | |
| SCS-MI-CCSD/CBS | yes | -1.416 | |
| SCS-CCSD/CBS | yes | -1.366 | |
| CCSD/CBS | yes | -1.126 | |
| MP2.5/CBS | yes | -1.391 | |
| MP3/CBS | yes | -1.221 | |
| SCS-MI-MP2/CBS | yes | -1.326 | |
| SCS-MP2/CBS | yes | -1.112 | |
| MP2/CBS | yes | -1.561 | |
| MP2/TZ | yes | -0.975 | |
| MP2/aDZ | yes | -1.069 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.532 | |
| PM6-D3H4X/N/A | no | -2.12 |